REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e2k_1_B DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG YDNVFYYFGE GQICNFDGTT LVQGHRXPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR XXXXXXGGEH DAGLTXIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G C 0.000 175.022 174.900 0.203 0.000 0.946 13 G CA 0.000 45.236 45.100 0.227 0.000 0.502 14 F N -1.375 118.494 119.950 -0.136 0.000 2.685 14 F HA 0.879 5.406 4.527 -0.000 0.000 0.315 14 F C -1.613 174.071 175.800 -0.193 0.000 1.126 14 F CA -1.470 56.451 58.000 -0.132 0.000 0.950 14 F CB 1.846 40.766 39.000 -0.132 0.000 1.360 14 F HN 0.570 nan 8.300 nan 0.000 0.469 15 L N 2.960 124.137 121.223 -0.077 0.000 2.296 15 L HA 0.762 5.102 4.340 -0.000 0.000 0.286 15 L C -1.180 175.639 176.870 -0.085 0.000 1.023 15 L CA -0.768 53.957 54.840 -0.190 0.000 0.812 15 L CB 1.395 43.417 42.059 -0.061 0.000 1.223 15 L HN 0.760 nan 8.230 nan 0.000 0.421 16 V N 5.123 124.892 119.914 -0.241 0.000 2.732 16 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 16 V C -0.459 175.516 176.094 -0.199 0.000 1.053 16 V CA -0.048 62.180 62.300 -0.120 0.000 0.957 16 V CB 1.795 33.544 31.823 -0.123 0.000 1.018 16 V HN 1.026 nan 8.190 nan 0.000 0.452 17 A N 4.919 127.622 122.820 -0.195 0.000 2.353 17 A HA 0.913 5.233 4.320 -0.000 0.000 0.299 17 A C -0.443 176.992 177.584 -0.248 0.000 1.089 17 A CA -0.093 51.781 52.037 -0.272 0.000 0.736 17 A CB 1.401 20.194 19.000 -0.344 0.000 1.195 17 A HN 1.751 nan 8.150 nan 0.000 0.447 18 A N 3.092 125.788 122.820 -0.208 0.000 2.287 18 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 18 A C -0.526 176.958 177.584 -0.167 0.000 1.220 18 A CA -0.330 51.593 52.037 -0.189 0.000 0.835 18 A CB 0.152 19.092 19.000 -0.100 0.000 1.180 18 A HN 0.748 nan 8.150 nan 0.000 0.500 19 I N 2.115 122.536 120.570 -0.248 0.000 2.315 19 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 19 I C 0.314 176.410 176.117 -0.035 0.000 1.006 19 I CA -0.100 61.117 61.300 -0.139 0.000 1.265 19 I CB 1.676 39.527 38.000 -0.249 0.000 1.387 19 I HN 0.678 nan 8.210 nan 0.000 0.475 20 Q N 5.973 125.784 119.800 0.018 0.000 2.837 20 Q HA 0.156 4.495 4.340 -0.000 0.000 0.235 20 Q C -0.560 175.394 176.000 -0.076 0.000 1.348 20 Q CA -0.291 55.511 55.803 -0.003 0.000 0.990 20 Q CB -0.005 28.741 28.738 0.012 0.000 1.570 20 Q HN 0.446 nan 8.270 nan 0.000 0.575 21 F N 3.362 123.181 119.950 -0.218 0.000 2.538 21 F HA 0.152 4.679 4.527 -0.000 0.000 0.371 21 F C -2.034 173.458 175.800 -0.514 0.000 1.087 21 F CA -2.368 55.393 58.000 -0.398 0.000 1.250 21 F CB 0.650 39.572 39.000 -0.130 0.000 1.110 21 F HN 0.275 nan 8.300 nan 0.000 0.570 22 P HA 0.046 nan 4.420 nan 0.000 0.271 22 P C -0.845 175.879 177.300 -0.960 0.000 1.226 22 P CA -0.119 62.217 63.100 -1.273 0.000 0.765 22 P CB 0.558 31.236 31.700 -1.703 0.000 0.835 23 V N 6.933 126.518 119.914 -0.547 0.000 2.557 23 V HA 0.025 4.145 4.120 -0.000 0.000 0.301 23 V C -1.491 174.461 176.094 -0.237 0.000 1.026 23 V CA -0.730 61.453 62.300 -0.195 0.000 1.137 23 V CB -0.448 31.373 31.823 -0.004 0.000 0.917 23 V HN 0.587 nan 8.190 nan 0.000 0.484 24 P HA 0.266 nan 4.420 nan 0.000 0.277 24 P C -0.531 176.839 177.300 0.116 0.000 1.240 24 P CA -0.533 62.603 63.100 0.060 0.000 0.798 24 P CB 1.205 33.005 31.700 0.167 0.000 0.979 25 I N 3.230 123.889 120.570 0.147 0.000 2.312 25 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 25 I C -1.001 175.185 176.117 0.115 0.000 1.031 25 I CA -0.518 60.857 61.300 0.126 0.000 1.293 25 I CB 0.307 38.379 38.000 0.120 0.000 1.403 25 I HN -0.005 nan 8.210 nan 0.000 0.484 26 V N 8.500 128.499 119.914 0.141 0.000 2.448 26 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 26 V C 0.327 176.577 176.094 0.260 0.000 1.025 26 V CA -0.597 61.797 62.300 0.156 0.000 0.859 26 V CB 1.409 33.324 31.823 0.154 0.000 0.988 26 V HN 0.778 nan 8.190 nan 0.000 0.431 27 N N 1.839 120.660 118.700 0.202 0.000 2.168 27 N HA 0.139 4.879 4.740 -0.000 0.000 0.216 27 N C 0.312 176.000 175.510 0.295 0.000 1.259 27 N CA 0.473 53.686 53.050 0.272 0.000 0.902 27 N CB 1.461 40.029 38.487 0.136 0.000 1.079 27 N HN 0.799 nan 8.380 nan 0.000 0.507 28 S N -0.997 114.756 115.700 0.088 0.000 2.672 28 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 28 S C 0.528 174.989 174.600 -0.232 0.000 1.171 28 S CA -0.656 57.545 58.200 0.003 0.000 0.817 28 S CB 2.531 65.759 63.200 0.047 0.000 1.150 28 S HN -0.062 nan 8.310 nan 0.000 0.478 29 R N 1.338 121.747 120.500 -0.151 0.000 2.120 29 R HA 0.078 4.418 4.340 -0.000 0.000 0.234 29 R C 2.003 178.251 176.300 -0.086 0.000 1.123 29 R CA 2.194 58.205 56.100 -0.148 0.000 0.975 29 R CB -0.688 29.575 30.300 -0.062 0.000 0.866 29 R HN 0.734 nan 8.270 nan 0.000 0.446 30 K N -0.086 120.290 120.400 -0.041 0.000 2.103 30 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 30 K C 1.052 177.663 176.600 0.018 0.000 1.048 30 K CA 2.002 58.287 56.287 -0.003 0.000 0.930 30 K CB -0.084 32.421 32.500 0.009 0.000 0.716 30 K HN 0.259 nan 8.250 nan 0.000 0.444 31 D N 0.528 120.922 120.400 -0.010 0.000 2.149 31 D HA -0.109 4.530 4.640 -0.000 0.000 0.201 31 D C 1.941 178.273 176.300 0.053 0.000 0.972 31 D CA 1.005 55.019 54.000 0.024 0.000 0.835 31 D CB -0.084 40.716 40.800 -0.001 0.000 0.966 31 D HN 0.299 nan 8.370 nan 0.000 0.476 32 I N 1.334 121.875 120.570 -0.049 0.000 2.226 32 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 32 I C 1.808 177.923 176.117 -0.004 0.000 1.100 32 I CA 1.063 62.335 61.300 -0.047 0.000 1.374 32 I CB -0.143 37.768 38.000 -0.148 0.000 1.057 32 I HN -0.146 nan 8.210 nan 0.000 0.413 33 D N -0.403 119.992 120.400 -0.007 0.000 2.178 33 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 33 D C 2.035 178.363 176.300 0.045 0.000 0.974 33 D CA 1.099 55.094 54.000 -0.008 0.000 0.841 33 D CB -0.401 40.392 40.800 -0.012 0.000 0.953 33 D HN 0.430 nan 8.370 nan 0.000 0.478 34 H N 1.037 120.118 119.070 0.018 0.000 2.389 34 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 34 H C 1.354 176.747 175.328 0.109 0.000 1.081 34 H CA 1.001 57.086 56.048 0.062 0.000 1.345 34 H CB 0.394 30.198 29.762 0.070 0.000 1.393 34 H HN 0.029 nan 8.280 nan 0.000 0.520 35 N N 0.851 119.667 118.700 0.193 0.000 2.142 35 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 35 N C 2.337 177.896 175.510 0.082 0.000 1.023 35 N CA 0.995 54.168 53.050 0.205 0.000 0.852 35 N CB -0.317 38.300 38.487 0.216 0.000 0.998 35 N HN 0.407 nan 8.380 nan 0.000 0.424 36 I N 1.644 122.225 120.570 0.018 0.000 2.163 36 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 36 I C 2.035 178.138 176.117 -0.023 0.000 1.085 36 I CA 1.162 62.443 61.300 -0.032 0.000 1.347 36 I CB -0.139 37.735 38.000 -0.210 0.000 1.044 36 I HN 0.036 nan 8.210 nan 0.000 0.408 37 E N 0.076 120.248 120.200 -0.046 0.000 2.150 37 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 37 E C 2.264 178.871 176.600 0.011 0.000 0.985 37 E CA 1.226 57.608 56.400 -0.029 0.000 0.814 37 E CB -0.330 29.337 29.700 -0.055 0.000 0.752 37 E HN 0.373 nan 8.360 nan 0.000 0.466 38 S N 0.528 116.233 115.700 0.008 0.000 2.368 38 S HA -0.063 4.406 4.470 -0.000 0.000 0.224 38 S C 2.088 176.849 174.600 0.269 0.000 1.029 38 S CA 0.505 58.805 58.200 0.168 0.000 0.988 38 S CB -0.116 63.253 63.200 0.282 0.000 0.838 38 S HN 0.154 nan 8.310 nan 0.000 0.462 39 I N 1.128 121.731 120.570 0.055 0.000 2.179 39 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 39 I C 2.209 178.276 176.117 -0.084 0.000 1.088 39 I CA 1.336 62.457 61.300 -0.299 0.000 1.357 39 I CB -0.362 37.209 38.000 -0.715 0.000 1.051 39 I HN 0.341 nan 8.210 nan 0.000 0.409 40 I N 0.265 120.860 120.570 0.041 0.000 2.208 40 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 40 I C 2.742 178.972 176.117 0.188 0.000 1.097 40 I CA 1.417 62.780 61.300 0.104 0.000 1.363 40 I CB -0.381 37.689 38.000 0.117 0.000 1.051 40 I HN 0.161 nan 8.210 nan 0.000 0.413 41 R N -0.023 120.607 120.500 0.216 0.000 2.096 41 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 41 R C 2.283 178.740 176.300 0.261 0.000 1.127 41 R CA 1.906 58.153 56.100 0.244 0.000 0.968 41 R CB -0.515 29.884 30.300 0.165 0.000 0.861 41 R HN 0.387 nan 8.270 nan 0.000 0.440 42 T N 1.800 116.550 114.554 0.328 0.000 2.821 42 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 42 T C 1.829 176.751 174.700 0.370 0.000 1.046 42 T CA 0.877 63.229 62.100 0.419 0.000 1.139 42 T CB -0.148 69.164 68.868 0.740 0.000 0.871 42 T HN 0.177 nan 8.240 nan 0.000 0.454 43 L N 0.473 121.914 121.223 0.364 0.000 2.017 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 43 L C 2.698 179.622 176.870 0.091 0.000 1.073 43 L CA 1.668 56.647 54.840 0.232 0.000 0.745 43 L CB -0.352 41.806 42.059 0.163 0.000 0.894 43 L HN 0.305 nan 8.230 nan 0.000 0.432 44 H N -0.503 118.676 119.070 0.182 0.000 2.421 44 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 44 H C 2.148 177.545 175.328 0.115 0.000 1.087 44 H CA 1.282 57.406 56.048 0.127 0.000 1.330 44 H CB -0.141 29.680 29.762 0.098 0.000 1.388 44 H HN 0.552 nan 8.280 nan 0.000 0.526 45 A N 0.345 123.306 122.820 0.236 0.000 1.970 45 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 45 A C 2.536 180.220 177.584 0.167 0.000 1.170 45 A CA 1.443 53.579 52.037 0.165 0.000 0.645 45 A CB -0.530 18.549 19.000 0.131 0.000 0.816 45 A HN 0.333 nan 8.150 nan 0.000 0.447 46 T N 0.010 114.683 114.554 0.198 0.000 2.821 46 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 46 T C 2.029 176.885 174.700 0.261 0.000 1.046 46 T CA 1.764 64.010 62.100 0.244 0.000 1.139 46 T CB -0.137 68.822 68.868 0.152 0.000 0.871 46 T HN 0.465 nan 8.240 nan 0.000 0.454 47 K N 1.940 122.450 120.400 0.184 0.000 2.097 47 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 47 K C 2.248 178.933 176.600 0.142 0.000 1.050 47 K CA 1.343 57.727 56.287 0.162 0.000 0.938 47 K CB -0.765 31.821 32.500 0.143 0.000 0.718 47 K HN 0.252 nan 8.250 nan 0.000 0.442 48 A N -0.178 122.717 122.820 0.124 0.000 1.930 48 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 48 A C 2.366 179.963 177.584 0.022 0.000 1.175 48 A CA 1.777 53.857 52.037 0.072 0.000 0.627 48 A CB -1.126 17.914 19.000 0.066 0.000 0.815 48 A HN 0.471 nan 8.150 nan 0.000 0.443 49 G N -2.248 106.560 108.800 0.013 0.000 2.430 49 G HA2 0.102 4.062 3.960 -0.000 0.000 0.216 49 G HA3 0.102 4.062 3.960 -0.000 0.000 0.216 49 G C 0.336 175.011 174.900 -0.374 0.000 1.146 49 G CA 0.528 45.517 45.100 -0.185 0.000 0.793 49 G HN 0.500 nan 8.290 nan 0.000 0.537 50 Y N 0.093 120.411 120.300 0.030 0.000 2.748 50 Y HA 0.348 4.898 4.550 -0.000 0.000 0.359 50 Y C -1.797 174.122 175.900 0.032 0.000 1.030 50 Y CA -2.092 56.023 58.100 0.025 0.000 1.169 50 Y CB 1.984 40.455 38.460 0.018 0.000 1.127 50 Y HN 0.021 nan 8.280 nan 0.000 0.644 51 P HA -0.143 nan 4.420 nan 0.000 0.221 51 P C 1.539 178.899 177.300 0.102 0.000 1.145 51 P CA 1.515 64.672 63.100 0.094 0.000 0.795 51 P CB 0.373 32.107 31.700 0.057 0.000 0.775 52 G N -0.965 107.905 108.800 0.115 0.000 3.141 52 G HA2 0.046 4.006 3.960 -0.000 0.000 0.218 52 G HA3 0.046 4.006 3.960 -0.000 0.000 0.218 52 G C 0.185 175.149 174.900 0.108 0.000 1.170 52 G CA -0.041 45.120 45.100 0.102 0.000 0.769 52 G HN 0.249 nan 8.290 nan 0.000 0.546 53 V N 0.296 120.282 119.914 0.121 0.000 2.572 53 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 53 V C 0.661 176.818 176.094 0.105 0.000 1.039 53 V CA 0.300 62.654 62.300 0.091 0.000 1.055 53 V CB 1.370 33.228 31.823 0.059 0.000 0.969 53 V HN 0.497 nan 8.190 nan 0.000 0.482 54 E N 4.408 124.688 120.200 0.134 0.000 2.485 54 E HA 0.258 4.608 4.350 -0.000 0.000 0.213 54 E C -0.726 175.975 176.600 0.168 0.000 0.923 54 E CA -0.211 56.288 56.400 0.164 0.000 1.054 54 E CB 1.079 30.884 29.700 0.175 0.000 1.077 54 E HN 0.457 nan 8.360 nan 0.000 0.509 55 L N 1.629 122.922 121.223 0.118 0.000 2.406 55 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 55 L C -1.583 175.265 176.870 -0.037 0.000 0.982 55 L CA -0.453 54.416 54.840 0.048 0.000 0.843 55 L CB 1.252 43.336 42.059 0.041 0.000 1.225 55 L HN -0.092 nan 8.230 nan 0.000 0.412 56 I N 6.339 126.852 120.570 -0.095 0.000 2.355 56 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 56 I C -0.552 175.359 176.117 -0.344 0.000 0.999 56 I CA -0.396 60.774 61.300 -0.217 0.000 1.163 56 I CB 1.491 39.388 38.000 -0.172 0.000 1.316 56 I HN 0.481 nan 8.210 nan 0.000 0.454 57 I N 6.126 126.449 120.570 -0.412 0.000 2.404 57 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 57 I C -0.744 175.048 176.117 -0.542 0.000 0.992 57 I CA -0.454 60.615 61.300 -0.385 0.000 1.149 57 I CB 1.287 39.144 38.000 -0.238 0.000 1.315 57 I HN 0.318 nan 8.210 nan 0.000 0.446 58 F N 6.377 126.133 119.950 -0.324 0.000 2.507 58 F HA 0.558 5.084 4.527 -0.000 0.000 0.327 58 F C -2.156 173.519 175.800 -0.207 0.000 1.068 58 F CA -2.155 55.681 58.000 -0.273 0.000 0.965 58 F CB 1.260 40.027 39.000 -0.387 0.000 1.192 58 F HN 0.218 nan 8.300 nan 0.000 0.476 59 P HA 0.102 nan 4.420 nan 0.000 0.279 59 P C -0.993 176.285 177.300 -0.037 0.000 1.276 59 P CA -0.715 62.382 63.100 -0.005 0.000 0.801 59 P CB 0.513 32.223 31.700 0.016 0.000 1.127 60 E N 0.027 120.166 120.200 -0.101 0.000 2.384 60 E HA -0.046 4.304 4.350 -0.000 0.000 0.266 60 E C -0.519 176.020 176.600 -0.102 0.000 1.012 60 E CA -0.001 56.255 56.400 -0.240 0.000 0.901 60 E CB -0.154 29.300 29.700 -0.409 0.000 0.967 60 E HN 0.390 nan 8.360 nan 0.000 0.435 61 Y N 0.691 121.005 120.300 0.024 0.000 4.907 61 Y HA -0.311 4.239 4.550 -0.000 0.000 0.246 61 Y C 1.670 177.633 175.900 0.105 0.000 0.968 61 Y CA 0.987 59.144 58.100 0.094 0.000 1.961 61 Y CB -2.540 36.020 38.460 0.167 0.000 1.487 61 Y HN 0.613 nan 8.280 nan 0.000 0.575 62 S N -2.692 113.103 115.700 0.158 0.000 2.481 62 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 62 S C 1.654 176.280 174.600 0.044 0.000 0.996 62 S CA 1.410 59.672 58.200 0.103 0.000 0.942 62 S CB -0.156 62.942 63.200 -0.170 0.000 0.768 62 S HN 0.517 nan 8.310 nan 0.000 0.520 63 T N 1.398 115.992 114.554 0.068 0.000 3.010 63 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 63 T C 1.600 176.373 174.700 0.122 0.000 1.047 63 T CA 0.784 62.936 62.100 0.086 0.000 1.140 63 T CB -0.067 68.865 68.868 0.107 0.000 0.885 63 T HN 0.473 nan 8.240 nan 0.000 0.464 64 Q N -0.463 119.449 119.800 0.187 0.000 2.211 64 Q HA 0.435 4.775 4.340 -0.000 0.000 0.242 64 Q C 0.971 177.142 176.000 0.286 0.000 0.825 64 Q CA 0.095 56.020 55.803 0.204 0.000 0.951 64 Q CB 1.479 30.369 28.738 0.254 0.000 1.130 64 Q HN 0.491 nan 8.270 nan 0.000 0.496 65 G N 1.029 110.012 108.800 0.306 0.000 2.698 65 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 65 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 65 G C -0.610 174.419 174.900 0.216 0.000 1.352 65 G CA -0.509 44.744 45.100 0.256 0.000 0.879 65 G HN 0.129 nan 8.290 nan 0.000 0.567 66 L N 0.761 122.022 121.223 0.064 0.000 2.960 66 L HA 0.367 4.707 4.340 -0.000 0.000 0.274 66 L C 0.439 177.108 176.870 -0.334 0.000 1.327 66 L CA -0.435 54.314 54.840 -0.151 0.000 0.860 66 L CB 1.035 42.955 42.059 -0.232 0.000 1.239 66 L HN 0.550 nan 8.230 nan 0.000 0.551 67 N N 0.760 119.374 118.700 -0.143 0.000 2.466 67 N HA -0.008 4.731 4.740 -0.000 0.000 0.263 67 N C 1.414 176.510 175.510 -0.690 0.000 1.178 67 N CA 0.447 53.336 53.050 -0.268 0.000 0.983 67 N CB 0.932 39.417 38.487 -0.003 0.000 1.331 67 N HN 0.490 nan 8.380 nan 0.000 0.500 68 T N 0.118 114.073 114.554 -0.998 0.000 2.881 68 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 68 T C 1.625 175.943 174.700 -0.638 0.000 1.068 68 T CA 1.105 62.369 62.100 -1.393 0.000 1.131 68 T CB -0.059 68.293 68.868 -0.860 0.000 0.871 68 T HN 0.340 nan 8.240 nan 0.000 0.479 69 A N 1.150 123.729 122.820 -0.401 0.000 2.067 69 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 69 A C 2.316 179.780 177.584 -0.199 0.000 1.156 69 A CA 0.583 52.489 52.037 -0.218 0.000 0.683 69 A CB -0.073 18.821 19.000 -0.177 0.000 0.808 69 A HN 0.365 nan 8.150 nan 0.000 0.455 70 K N -1.297 118.894 120.400 -0.348 0.000 2.425 70 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 70 K C 1.397 177.693 176.600 -0.507 0.000 1.128 70 K CA 0.453 56.392 56.287 -0.580 0.000 1.000 70 K CB -0.053 31.754 32.500 -1.155 0.000 0.961 70 K HN 0.803 nan 8.250 nan 0.000 0.555 71 W N 1.150 122.236 121.300 -0.356 0.000 2.611 71 W HA 0.049 4.709 4.660 -0.000 0.000 0.251 71 W C 0.871 177.464 176.519 0.124 0.000 1.265 71 W CA 0.069 57.415 57.345 0.002 0.000 1.295 71 W CB -1.268 28.326 29.460 0.224 0.000 1.129 71 W HN -0.126 nan 8.180 nan 0.000 0.630 72 L N 1.813 123.203 121.223 0.279 0.000 2.529 72 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 72 L C 1.563 178.488 176.870 0.092 0.000 1.113 72 L CA 0.417 55.302 54.840 0.075 0.000 0.861 72 L CB -0.506 41.545 42.059 -0.012 0.000 1.012 72 L HN -0.074 nan 8.230 nan 0.000 0.461 73 S N -1.093 114.668 115.700 0.102 0.000 2.585 73 S HA 0.051 4.520 4.470 -0.000 0.000 0.273 73 S C 1.106 175.808 174.600 0.171 0.000 1.339 73 S CA -0.657 57.604 58.200 0.102 0.000 1.028 73 S CB 1.141 64.377 63.200 0.061 0.000 0.906 73 S HN 0.091 nan 8.310 nan 0.000 0.528 74 E N 1.223 121.502 120.200 0.131 0.000 2.118 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 74 E C 1.796 178.495 176.600 0.165 0.000 0.992 74 E CA 1.349 57.822 56.400 0.123 0.000 0.804 74 E CB -0.355 29.393 29.700 0.079 0.000 0.741 74 E HN 0.950 nan 8.360 nan 0.000 0.458 75 E N -0.470 119.859 120.200 0.215 0.000 2.160 75 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 75 E C 1.021 177.789 176.600 0.279 0.000 0.991 75 E CA 0.705 57.248 56.400 0.239 0.000 0.810 75 E CB -0.013 29.866 29.700 0.297 0.000 0.742 75 E HN 0.134 nan 8.360 nan 0.000 0.466 76 F N 0.280 120.296 119.950 0.108 0.000 2.727 76 F HA 0.270 4.796 4.527 -0.000 0.000 0.302 76 F C 0.323 176.206 175.800 0.138 0.000 1.097 76 F CA 0.199 58.285 58.000 0.144 0.000 1.330 76 F CB 0.384 39.512 39.000 0.213 0.000 1.084 76 F HN -0.117 nan 8.300 nan 0.000 0.578 77 L N 0.774 122.140 121.223 0.238 0.000 2.334 77 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 77 L C -0.526 176.387 176.870 0.071 0.000 1.013 77 L CA -0.708 54.222 54.840 0.150 0.000 0.816 77 L CB 2.030 44.170 42.059 0.135 0.000 1.278 77 L HN -0.205 nan 8.230 nan 0.000 0.431 78 L N 0.561 121.806 121.223 0.038 0.000 2.333 78 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 78 L C -1.016 175.852 176.870 -0.003 0.000 1.014 78 L CA -1.076 53.765 54.840 0.003 0.000 0.820 78 L CB 2.096 44.143 42.059 -0.020 0.000 1.352 78 L HN 0.447 nan 8.230 nan 0.000 0.421 79 D N 0.848 121.239 120.400 -0.015 0.000 2.264 79 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 79 D C -0.680 175.604 176.300 -0.026 0.000 1.070 79 D CA -0.124 53.867 54.000 -0.016 0.000 0.912 79 D CB 2.543 43.332 40.800 -0.019 0.000 1.193 79 D HN 0.024 nan 8.370 nan 0.000 0.427 80 V N 3.580 123.480 119.914 -0.024 0.000 2.349 80 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 80 V C -2.116 173.960 176.094 -0.030 0.000 1.014 80 V CA -1.335 60.948 62.300 -0.028 0.000 0.826 80 V CB 1.433 33.238 31.823 -0.030 0.000 1.009 80 V HN 0.424 nan 8.190 nan 0.000 0.431 81 P HA 0.764 nan 4.420 nan 0.000 0.278 81 P C 0.093 177.367 177.300 -0.043 0.000 1.266 81 P CA -0.110 62.969 63.100 -0.034 0.000 0.807 81 P CB 1.630 33.310 31.700 -0.032 0.000 1.094 82 G N -0.615 108.148 108.800 -0.060 0.000 2.650 82 G HA2 0.236 4.196 3.960 -0.000 0.000 0.310 82 G HA3 0.236 4.196 3.960 -0.000 0.000 0.310 82 G C 0.116 174.960 174.900 -0.094 0.000 1.270 82 G CA -0.673 44.387 45.100 -0.067 0.000 0.810 82 G HN 0.266 nan 8.290 nan 0.000 0.493 83 K N -0.053 120.288 120.400 -0.098 0.000 2.097 83 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 83 K C 2.089 178.578 176.600 -0.185 0.000 1.049 83 K CA 1.824 58.041 56.287 -0.118 0.000 0.933 83 K CB 0.017 32.457 32.500 -0.100 0.000 0.717 83 K HN 0.381 nan 8.250 nan 0.000 0.442 84 E N 0.293 120.361 120.200 -0.221 0.000 2.072 84 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 84 E C 2.158 178.433 176.600 -0.543 0.000 0.982 84 E CA 1.826 57.999 56.400 -0.378 0.000 0.803 84 E CB -0.459 29.049 29.700 -0.320 0.000 0.755 84 E HN 0.466 nan 8.360 nan 0.000 0.453 85 T N -0.916 113.450 114.554 -0.313 0.000 2.995 85 T HA -0.053 4.296 4.350 -0.000 0.000 0.269 85 T C 1.549 176.131 174.700 -0.195 0.000 1.091 85 T CA 0.701 62.673 62.100 -0.213 0.000 1.128 85 T CB -0.027 68.803 68.868 -0.064 0.000 0.891 85 T HN -0.050 nan 8.240 nan 0.000 0.492 86 E N 1.045 121.135 120.200 -0.183 0.000 2.208 86 E HA 0.090 4.439 4.350 -0.000 0.000 0.193 86 E C 2.182 178.688 176.600 -0.157 0.000 0.988 86 E CA 0.529 56.849 56.400 -0.134 0.000 0.828 86 E CB -0.209 29.429 29.700 -0.104 0.000 0.763 86 E HN 0.551 nan 8.360 nan 0.000 0.478 87 L N -0.110 120.961 121.223 -0.253 0.000 2.156 87 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 87 L C 2.314 179.043 176.870 -0.235 0.000 1.095 87 L CA 0.834 55.522 54.840 -0.253 0.000 0.770 87 L CB -0.383 41.472 42.059 -0.339 0.000 0.914 87 L HN 0.102 nan 8.230 nan 0.000 0.439 88 Y N -0.077 120.003 120.300 -0.365 0.000 2.242 88 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 88 Y C 2.623 178.326 175.900 -0.329 0.000 1.137 88 Y CA 0.540 58.277 58.100 -0.604 0.000 1.181 88 Y CB -1.035 36.621 38.460 -1.339 0.000 0.989 88 Y HN 0.102 nan 8.280 nan 0.000 0.527 89 A N 0.129 122.909 122.820 -0.068 0.000 1.902 89 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 89 A C 2.342 179.927 177.584 0.001 0.000 1.181 89 A CA 1.859 53.888 52.037 -0.014 0.000 0.623 89 A CB -0.644 18.340 19.000 -0.028 0.000 0.818 89 A HN 0.408 nan 8.150 nan 0.000 0.443 90 K N -0.192 120.200 120.400 -0.012 0.000 2.009 90 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 90 K C 2.175 178.817 176.600 0.070 0.000 1.049 90 K CA 1.427 57.724 56.287 0.016 0.000 0.929 90 K CB -0.413 32.087 32.500 0.000 0.000 0.714 90 K HN 0.326 nan 8.250 nan 0.000 0.440 91 A N 0.947 123.820 122.820 0.087 0.000 1.917 91 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 91 A C 2.476 180.094 177.584 0.057 0.000 1.182 91 A CA 1.892 54.002 52.037 0.121 0.000 0.633 91 A CB -1.155 17.855 19.000 0.018 0.000 0.819 91 A HN 0.617 nan 8.150 nan 0.000 0.448 92 C N -0.988 118.352 119.300 0.067 0.000 2.425 92 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 92 C C 2.711 177.718 174.990 0.029 0.000 1.280 92 C CA 1.358 60.414 59.018 0.065 0.000 1.744 92 C CB -0.956 26.846 27.740 0.103 0.000 1.989 92 C HN 0.742 nan 8.230 nan 0.000 0.491 93 K N 0.779 121.197 120.400 0.029 0.000 2.062 93 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 93 K C 1.824 178.449 176.600 0.042 0.000 1.051 93 K CA 1.481 57.775 56.287 0.012 0.000 0.941 93 K CB -0.085 32.417 32.500 0.004 0.000 0.719 93 K HN 0.332 nan 8.250 nan 0.000 0.440 94 E N 0.002 120.258 120.200 0.093 0.000 2.106 94 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 94 E C 1.551 178.245 176.600 0.157 0.000 0.984 94 E CA 1.342 57.818 56.400 0.127 0.000 0.806 94 E CB 0.023 29.832 29.700 0.180 0.000 0.750 94 E HN 0.430 nan 8.360 nan 0.000 0.458 95 A N -0.298 122.633 122.820 0.186 0.000 2.132 95 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 95 A C 0.510 178.145 177.584 0.085 0.000 1.154 95 A CA 0.256 52.392 52.037 0.166 0.000 0.753 95 A CB 0.181 19.256 19.000 0.125 0.000 0.826 95 A HN 0.014 nan 8.150 nan 0.000 0.469 96 K N -0.726 119.700 120.400 0.044 0.000 3.181 96 K HA -0.114 4.206 4.320 -0.000 0.000 0.269 96 K C -0.476 176.117 176.600 -0.011 0.000 1.097 96 K CA 0.949 57.237 56.287 0.003 0.000 0.783 96 K CB -2.372 30.139 32.500 0.018 0.000 1.267 96 K HN 1.100 nan 8.250 nan 0.000 0.484 97 V N -2.535 117.362 119.914 -0.028 0.000 3.078 97 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 97 V C 0.019 176.067 176.094 -0.077 0.000 1.138 97 V CA -1.301 60.995 62.300 -0.007 0.000 1.007 97 V CB 1.784 33.635 31.823 0.046 0.000 1.045 97 V HN 0.127 nan 8.190 nan 0.000 0.432 98 Y N 0.920 121.195 120.300 -0.041 0.000 2.359 98 Y HA 0.680 5.230 4.550 -0.000 0.000 0.330 98 Y C 1.084 176.932 175.900 -0.086 0.000 1.143 98 Y CA 1.029 59.091 58.100 -0.063 0.000 1.318 98 Y CB 1.500 39.886 38.460 -0.123 0.000 1.234 98 Y HN 1.052 nan 8.280 nan 0.000 0.522 99 G N 1.567 110.395 108.800 0.047 0.000 2.591 99 G HA2 0.569 4.529 3.960 -0.000 0.000 0.306 99 G HA3 0.569 4.529 3.960 -0.000 0.000 0.306 99 G C -1.910 172.706 174.900 -0.472 0.000 1.334 99 G CA -0.716 44.238 45.100 -0.243 0.000 0.981 99 G HN 0.449 nan 8.290 nan 0.000 0.491 100 V N 1.960 121.436 119.914 -0.730 0.000 2.378 100 V HA 0.610 4.730 4.120 -0.000 0.000 0.288 100 V C -0.870 174.778 176.094 -0.744 0.000 1.016 100 V CA -0.524 61.461 62.300 -0.525 0.000 0.840 100 V CB 0.424 32.077 31.823 -0.283 0.000 0.994 100 V HN 0.567 nan 8.190 nan 0.000 0.431 101 F N 1.731 121.596 119.950 -0.143 0.000 2.598 101 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 101 F C 0.426 176.123 175.800 -0.172 0.000 1.057 101 F CA -0.790 57.047 58.000 -0.272 0.000 0.957 101 F CB 2.191 40.877 39.000 -0.523 0.000 1.278 101 F HN 0.369 nan 8.300 nan 0.000 0.484 102 S N 2.340 118.052 115.700 0.020 0.000 2.502 102 S HA 0.823 5.293 4.470 -0.000 0.000 0.304 102 S C -1.378 173.216 174.600 -0.011 0.000 1.097 102 S CA -0.506 57.669 58.200 -0.042 0.000 1.045 102 S CB 0.361 63.496 63.200 -0.108 0.000 1.019 102 S HN 0.458 nan 8.310 nan 0.000 0.481 103 I N 4.718 125.254 120.570 -0.056 0.000 2.571 103 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 103 I C -0.793 175.235 176.117 -0.148 0.000 1.115 103 I CA -0.774 60.498 61.300 -0.046 0.000 1.045 103 I CB 1.994 39.990 38.000 -0.007 0.000 1.238 103 I HN 0.561 nan 8.210 nan 0.000 0.424 104 M N 4.931 124.439 119.600 -0.153 0.000 2.220 104 M HA 0.209 4.689 4.480 -0.000 0.000 0.343 104 M C 0.286 176.506 176.300 -0.133 0.000 1.470 104 M CA 0.216 55.333 55.300 -0.304 0.000 1.161 104 M CB -0.409 32.019 32.600 -0.287 0.000 1.737 104 M HN 0.488 nan 8.290 nan 0.000 0.464 105 E N 3.399 123.527 120.200 -0.121 0.000 2.146 105 E HA 0.196 4.546 4.350 -0.000 0.000 0.282 105 E C -0.293 176.330 176.600 0.037 0.000 0.989 105 E CA -0.601 55.792 56.400 -0.012 0.000 0.799 105 E CB 1.258 30.966 29.700 0.014 0.000 1.088 105 E HN 0.520 nan 8.360 nan 0.000 0.397 106 R N 4.393 124.913 120.500 0.033 0.000 2.502 106 R HA -0.051 4.289 4.340 -0.000 0.000 0.292 106 R C -0.152 176.165 176.300 0.029 0.000 0.998 106 R CA -0.130 55.985 56.100 0.025 0.000 1.056 106 R CB 0.285 30.598 30.300 0.021 0.000 0.939 106 R HN 0.440 nan 8.270 nan 0.000 0.411 107 N N 5.975 124.658 118.700 -0.028 0.000 2.431 107 N HA 0.036 4.776 4.740 -0.000 0.000 0.265 107 N C -1.680 173.812 175.510 -0.029 0.000 1.184 107 N CA -1.678 51.342 53.050 -0.050 0.000 0.943 107 N CB 1.342 39.662 38.487 -0.278 0.000 1.080 107 N HN 0.501 nan 8.380 nan 0.000 0.477 108 P HA -0.107 nan 4.420 nan 0.000 0.223 108 P C -0.118 177.163 177.300 -0.032 0.000 1.144 108 P CA 0.960 64.058 63.100 -0.004 0.000 0.783 108 P CB 0.285 31.991 31.700 0.009 0.000 0.771 109 D N 0.240 120.602 120.400 -0.064 0.000 2.428 109 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 109 D C 1.129 177.360 176.300 -0.114 0.000 1.123 109 D CA -0.253 53.691 54.000 -0.094 0.000 0.869 109 D CB 0.591 41.309 40.800 -0.138 0.000 1.032 109 D HN -0.066 nan 8.370 nan 0.000 0.506 110 S N 2.730 118.384 115.700 -0.075 0.000 2.537 110 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 110 S C 1.055 175.610 174.600 -0.075 0.000 0.981 110 S CA 0.361 58.520 58.200 -0.067 0.000 0.948 110 S CB -0.110 63.067 63.200 -0.039 0.000 0.759 110 S HN 0.480 nan 8.310 nan 0.000 0.531 111 N N 0.943 119.592 118.700 -0.086 0.000 2.270 111 N HA 0.199 4.939 4.740 -0.000 0.000 0.198 111 N C -0.479 174.962 175.510 -0.115 0.000 1.117 111 N CA 0.206 53.212 53.050 -0.073 0.000 0.845 111 N CB 0.396 38.855 38.487 -0.046 0.000 0.980 111 N HN 0.524 nan 8.380 nan 0.000 0.486 112 K N 0.526 120.803 120.400 -0.205 0.000 2.385 112 K HA 0.312 4.632 4.320 -0.000 0.000 0.248 112 K C -0.700 175.699 176.600 -0.334 0.000 0.955 112 K CA -0.803 55.287 56.287 -0.328 0.000 0.816 112 K CB 1.557 33.651 32.500 -0.676 0.000 1.250 112 K HN -0.153 nan 8.250 nan 0.000 0.434 113 N N 1.984 120.502 118.700 -0.304 0.000 2.415 113 N HA 0.150 4.890 4.740 -0.000 0.000 0.248 113 N C -2.543 172.789 175.510 -0.297 0.000 1.271 113 N CA -1.467 51.399 53.050 -0.308 0.000 0.913 113 N CB 0.108 38.374 38.487 -0.368 0.000 1.129 113 N HN 0.231 nan 8.380 nan 0.000 0.444 114 P HA 0.052 nan 4.420 nan 0.000 0.269 114 P C -0.634 176.652 177.300 -0.024 0.000 1.215 114 P CA 0.373 63.447 63.100 -0.043 0.000 0.780 114 P CB 0.261 32.068 31.700 0.179 0.000 0.898 115 Y N 0.351 120.646 120.300 -0.009 0.000 2.316 115 Y HA 0.254 4.804 4.550 -0.000 0.000 0.324 115 Y C 1.348 177.025 175.900 -0.372 0.000 1.267 115 Y CA -0.010 58.033 58.100 -0.094 0.000 1.311 115 Y CB 0.540 38.925 38.460 -0.125 0.000 1.267 115 Y HN 0.269 nan 8.280 nan 0.000 0.516 116 N N 1.163 119.689 118.700 -0.290 0.000 2.462 116 N HA 0.195 4.935 4.740 -0.000 0.000 0.242 116 N C -1.454 173.848 175.510 -0.348 0.000 1.010 116 N CA 0.019 52.712 53.050 -0.596 0.000 0.939 116 N CB 0.623 38.671 38.487 -0.732 0.000 1.127 116 N HN 0.642 nan 8.380 nan 0.000 0.509 117 T N 1.632 116.010 114.554 -0.294 0.000 2.856 117 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 117 T C -0.520 174.104 174.700 -0.127 0.000 1.008 117 T CA -0.582 61.397 62.100 -0.203 0.000 0.997 117 T CB 1.564 70.343 68.868 -0.150 0.000 0.992 117 T HN 0.542 nan 8.240 nan 0.000 0.454 118 A N 3.016 125.810 122.820 -0.043 0.000 2.350 118 A HA 0.918 5.237 4.320 -0.000 0.000 0.324 118 A C -0.490 177.122 177.584 0.048 0.000 1.118 118 A CA -0.927 51.120 52.037 0.017 0.000 0.783 118 A CB 0.584 19.622 19.000 0.065 0.000 1.236 118 A HN 0.943 nan 8.150 nan 0.000 0.457 119 I N -0.804 119.803 120.570 0.062 0.000 2.730 119 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 119 I C -1.167 175.007 176.117 0.094 0.000 1.089 119 I CA -0.947 60.405 61.300 0.087 0.000 1.041 119 I CB 2.041 40.110 38.000 0.113 0.000 1.235 119 I HN 0.453 nan 8.210 nan 0.000 0.423 120 I N 5.663 126.279 120.570 0.077 0.000 2.378 120 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 120 I C -0.537 175.656 176.117 0.127 0.000 0.992 120 I CA -0.528 60.817 61.300 0.075 0.000 1.154 120 I CB 1.854 39.877 38.000 0.037 0.000 1.315 120 I HN 0.455 nan 8.210 nan 0.000 0.448 121 I N 5.442 126.116 120.570 0.173 0.000 2.404 121 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 121 I C -0.290 175.860 176.117 0.056 0.000 0.992 121 I CA -0.727 60.661 61.300 0.146 0.000 1.149 121 I CB 1.717 39.857 38.000 0.234 0.000 1.315 121 I HN 0.588 nan 8.210 nan 0.000 0.446 122 D N 6.807 127.168 120.400 -0.065 0.000 2.423 122 D HA 0.239 4.879 4.640 -0.000 0.000 0.255 122 D C -2.283 173.779 176.300 -0.395 0.000 1.174 122 D CA -2.247 51.515 54.000 -0.396 0.000 1.008 122 D CB 0.546 41.168 40.800 -0.296 0.000 1.101 122 D HN 0.133 nan 8.370 nan 0.000 0.516 123 P HA -0.047 nan 4.420 nan 0.000 0.231 123 P C 0.434 177.636 177.300 -0.165 0.000 1.158 123 P CA 1.086 63.996 63.100 -0.317 0.000 0.763 123 P CB 0.164 31.666 31.700 -0.330 0.000 0.805 124 Q N -1.294 118.414 119.800 -0.154 0.000 2.246 124 Q HA 0.371 4.711 4.340 -0.000 0.000 0.202 124 Q C 1.053 177.019 176.000 -0.057 0.000 0.883 124 Q CA 0.389 56.142 55.803 -0.083 0.000 0.952 124 Q CB -0.555 28.140 28.738 -0.072 0.000 1.078 124 Q HN 0.115 nan 8.270 nan 0.000 0.493 125 G N 0.703 109.468 108.800 -0.058 0.000 2.256 125 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 125 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 125 G C -0.565 174.322 174.900 -0.021 0.000 1.076 125 G CA -0.077 45.007 45.100 -0.025 0.000 0.882 125 G HN 0.144 nan 8.290 nan 0.000 0.497 126 E N -0.538 119.647 120.200 -0.025 0.000 2.248 126 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 126 E C 0.531 177.137 176.600 0.009 0.000 0.877 126 E CA -0.980 55.412 56.400 -0.012 0.000 0.759 126 E CB 1.752 31.440 29.700 -0.019 0.000 1.182 126 E HN 0.319 nan 8.360 nan 0.000 0.418 127 I N 3.859 124.440 120.570 0.017 0.000 2.517 127 I HA 0.046 4.215 4.170 -0.000 0.000 0.285 127 I C 1.554 177.688 176.117 0.029 0.000 1.106 127 I CA 0.295 61.615 61.300 0.035 0.000 1.402 127 I CB 0.214 38.230 38.000 0.027 0.000 1.399 127 I HN 0.536 nan 8.210 nan 0.000 0.535 128 I N 4.341 124.938 120.570 0.044 0.000 4.139 128 I HA 0.418 4.588 4.170 -0.000 0.000 0.335 128 I C -0.069 176.068 176.117 0.033 0.000 1.327 128 I CA 0.076 61.400 61.300 0.040 0.000 1.112 128 I CB 0.720 38.758 38.000 0.064 0.000 1.058 128 I HN 0.418 nan 8.210 nan 0.000 0.396 129 L N 1.781 123.026 121.223 0.037 0.000 2.513 129 L HA 0.547 4.887 4.340 -0.000 0.000 0.261 129 L C -1.497 175.397 176.870 0.040 0.000 0.945 129 L CA -0.460 54.399 54.840 0.032 0.000 0.848 129 L CB 2.153 44.225 42.059 0.021 0.000 1.334 129 L HN 0.080 nan 8.230 nan 0.000 0.407 130 K N 3.699 124.123 120.400 0.039 0.000 2.578 130 K HA 0.355 4.675 4.320 -0.000 0.000 0.250 130 K C -2.289 174.348 176.600 0.061 0.000 0.955 130 K CA -0.552 55.754 56.287 0.030 0.000 0.825 130 K CB 1.587 34.079 32.500 -0.013 0.000 1.151 130 K HN 0.569 nan 8.250 nan 0.000 0.432 131 Y N 3.518 123.772 120.300 -0.077 0.000 2.376 131 Y HA 0.449 4.998 4.550 -0.000 0.000 0.340 131 Y C -1.172 174.659 175.900 -0.115 0.000 0.965 131 Y CA -0.809 57.239 58.100 -0.086 0.000 1.078 131 Y CB 1.383 39.805 38.460 -0.064 0.000 1.193 131 Y HN 0.514 nan 8.280 nan 0.000 0.452 132 R N 4.979 124.976 120.500 -0.839 0.000 2.255 132 R HA 0.262 4.602 4.340 -0.000 0.000 0.326 132 R C -0.633 175.043 176.300 -1.040 0.000 0.986 132 R CA -1.023 54.614 56.100 -0.773 0.000 0.847 132 R CB 1.190 31.109 30.300 -0.636 0.000 1.111 132 R HN 0.644 nan 8.270 nan 0.000 0.452 133 K N 3.434 123.422 120.400 -0.687 0.000 2.441 133 K HA -0.134 4.185 4.320 -0.000 0.000 0.273 133 K C 0.722 177.212 176.600 -0.184 0.000 1.090 133 K CA 0.233 56.314 56.287 -0.343 0.000 1.158 133 K CB 0.403 32.844 32.500 -0.099 0.000 0.847 133 K HN 0.599 nan 8.250 nan 0.000 0.483 134 L N 4.332 125.514 121.223 -0.068 0.000 2.131 134 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 134 L C 0.293 176.924 176.870 -0.400 0.000 1.087 134 L CA 0.769 55.474 54.840 -0.224 0.000 0.767 134 L CB 0.015 41.956 42.059 -0.198 0.000 0.917 134 L HN 0.538 nan 8.230 nan 0.000 0.441 135 F N 0.005 120.062 119.950 0.178 0.000 2.451 135 F HA 0.378 4.905 4.527 -0.000 0.000 0.367 135 F C -2.266 173.774 175.800 0.400 0.000 1.100 135 F CA -2.578 55.590 58.000 0.281 0.000 1.171 135 F CB 0.330 39.508 39.000 0.297 0.000 1.405 135 F HN -0.267 nan 8.300 nan 0.000 0.482 136 P HA -0.153 nan 4.420 nan 0.000 0.267 136 P C -0.344 177.143 177.300 0.310 0.000 1.200 136 P CA -0.126 63.178 63.100 0.339 0.000 0.772 136 P CB 0.539 32.373 31.700 0.224 0.000 0.855 137 W N 4.514 125.852 121.300 0.064 0.000 1.564 137 W HA 0.101 4.761 4.660 -0.000 0.000 0.480 137 W C -0.405 176.077 176.519 -0.062 0.000 0.699 137 W CA -0.447 56.819 57.345 -0.131 0.000 1.985 137 W CB -1.453 28.036 29.460 0.048 0.000 1.738 137 W HN 0.252 nan 8.180 nan 0.000 0.218 138 N N 4.449 123.119 118.700 -0.050 0.000 2.479 138 N HA 0.038 4.778 4.740 -0.000 0.000 0.257 138 N C -1.248 174.167 175.510 -0.160 0.000 1.232 138 N CA -0.603 52.403 53.050 -0.073 0.000 0.920 138 N CB 0.433 38.925 38.487 0.009 0.000 1.105 138 N HN 0.252 nan 8.380 nan 0.000 0.444 139 P HA 0.176 nan 4.420 nan 0.000 0.261 139 P C 1.165 178.488 177.300 0.038 0.000 1.268 139 P CA 0.185 63.315 63.100 0.051 0.000 0.833 139 P CB 0.489 32.298 31.700 0.182 0.000 1.231 140 I N 0.049 120.480 120.570 -0.232 0.000 2.617 140 I HA -0.013 4.157 4.170 -0.000 0.000 0.256 140 I C 0.397 176.492 176.117 -0.038 0.000 1.167 140 I CA 0.688 61.728 61.300 -0.432 0.000 1.469 140 I CB 0.289 37.830 38.000 -0.764 0.000 1.098 140 I HN -0.089 nan 8.210 nan 0.000 0.436 141 E N 2.365 122.520 120.200 -0.076 0.000 2.146 141 E HA 0.165 4.515 4.350 -0.000 0.000 0.282 141 E C -1.896 174.385 176.600 -0.531 0.000 0.989 141 E CA -1.739 54.509 56.400 -0.253 0.000 0.799 141 E CB 0.978 30.738 29.700 0.101 0.000 1.088 141 E HN 0.158 nan 8.360 nan 0.000 0.397 142 P HA 0.032 nan 4.420 nan 0.000 0.261 142 P C -0.789 176.072 177.300 -0.732 0.000 1.352 142 P CA -0.239 62.314 63.100 -0.912 0.000 0.891 142 P CB 0.001 31.003 31.700 -1.164 0.000 1.383 143 W N 0.048 121.156 121.300 -0.321 0.000 2.158 143 W HA 0.196 4.856 4.660 -0.000 0.000 0.339 143 W C 0.721 177.135 176.519 -0.175 0.000 1.294 143 W CA -0.835 56.360 57.345 -0.250 0.000 1.231 143 W CB -0.054 29.297 29.460 -0.182 0.000 1.143 143 W HN -0.035 nan 8.180 nan 0.000 0.571 144 Y N 5.110 125.366 120.300 -0.072 0.000 2.359 144 Y HA 0.155 4.705 4.550 -0.000 0.000 0.330 144 Y C -1.460 174.433 175.900 -0.011 0.000 1.143 144 Y CA -2.402 55.599 58.100 -0.165 0.000 1.318 144 Y CB 0.321 38.515 38.460 -0.444 0.000 1.234 144 Y HN 0.109 nan 8.280 nan 0.000 0.522 145 P HA 0.004 nan 4.420 nan 0.000 0.263 145 P C -0.075 177.338 177.300 0.189 0.000 1.195 145 P CA 0.150 63.211 63.100 -0.065 0.000 0.762 145 P CB 0.395 31.952 31.700 -0.238 0.000 0.799 146 G N 3.178 112.036 108.800 0.095 0.000 2.414 146 G HA2 0.047 4.007 3.960 -0.000 0.000 0.236 146 G HA3 0.047 4.007 3.960 -0.000 0.000 0.236 146 G C 0.595 175.475 174.900 -0.034 0.000 1.293 146 G CA -0.328 44.767 45.100 -0.009 0.000 0.869 146 G HN 0.586 nan 8.290 nan 0.000 0.556 147 D N 0.820 121.152 120.400 -0.113 0.000 2.433 147 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 147 D C 1.572 177.814 176.300 -0.096 0.000 1.114 147 D CA -0.057 53.914 54.000 -0.048 0.000 0.837 147 D CB 0.029 40.846 40.800 0.030 0.000 0.984 147 D HN 0.381 nan 8.370 nan 0.000 0.505 148 L N -0.012 121.121 121.223 -0.151 0.000 2.607 148 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 148 L C 1.407 178.271 176.870 -0.010 0.000 1.123 148 L CA 0.102 54.886 54.840 -0.094 0.000 0.890 148 L CB -0.297 41.682 42.059 -0.132 0.000 1.103 148 L HN 0.221 nan 8.230 nan 0.000 0.468 149 G N 1.626 110.430 108.800 0.006 0.000 2.569 149 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.259 149 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.259 149 G C -0.354 174.663 174.900 0.195 0.000 1.263 149 G CA 0.218 45.360 45.100 0.071 0.000 0.928 149 G HN 0.126 nan 8.290 nan 0.000 0.572 150 M N 2.728 122.427 119.600 0.164 0.000 2.023 150 M HA 0.610 5.090 4.480 -0.000 0.000 0.325 150 M C -2.309 174.040 176.300 0.081 0.000 0.963 150 M CA -2.731 52.659 55.300 0.149 0.000 0.928 150 M CB 1.626 34.284 32.600 0.096 0.000 1.429 150 M HN 0.471 nan 8.290 nan 0.000 0.404 151 P HA 0.559 nan 4.420 nan 0.000 0.282 151 P C -1.367 175.938 177.300 0.008 0.000 1.259 151 P CA -0.522 62.605 63.100 0.044 0.000 0.826 151 P CB 1.437 33.171 31.700 0.058 0.000 1.064 152 V N 0.692 120.608 119.914 0.004 0.000 2.876 152 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 152 V C 0.240 176.323 176.094 -0.017 0.000 1.085 152 V CA -0.427 61.866 62.300 -0.011 0.000 0.945 152 V CB 1.828 33.645 31.823 -0.009 0.000 1.017 152 V HN 1.038 nan 8.190 nan 0.000 0.428 153 C N 1.235 120.515 119.300 -0.033 0.000 3.171 153 C HA 0.764 5.224 4.460 -0.000 0.000 0.308 153 C C -0.531 174.421 174.990 -0.064 0.000 1.334 153 C CA -0.821 58.178 59.018 -0.033 0.000 1.473 153 C CB 1.846 29.577 27.740 -0.015 0.000 1.866 153 C HN 0.798 nan 8.230 nan 0.000 0.465 154 E N 0.786 120.955 120.200 -0.052 0.000 2.360 154 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 154 E C 0.484 176.988 176.600 -0.161 0.000 1.022 154 E CA 0.637 56.986 56.400 -0.085 0.000 0.887 154 E CB 1.490 31.167 29.700 -0.039 0.000 0.990 154 E HN 1.017 nan 8.360 nan 0.000 0.426 155 G N 2.647 111.250 108.800 -0.329 0.000 3.222 155 G HA2 0.544 4.504 3.960 -0.000 0.000 0.263 155 G HA3 0.544 4.504 3.960 -0.000 0.000 0.263 155 G C -2.626 171.826 174.900 -0.747 0.000 1.312 155 G CA -0.971 43.671 45.100 -0.764 0.000 0.934 155 G HN 0.308 nan 8.290 nan 0.000 0.577 156 P HA 0.270 nan 4.420 nan 0.000 0.274 156 P C 0.648 177.629 177.300 -0.531 0.000 1.231 156 P CA 1.053 63.763 63.100 -0.650 0.000 0.790 156 P CB 1.033 32.320 31.700 -0.688 0.000 0.951 157 G N 1.084 109.794 108.800 -0.151 0.000 2.305 157 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.287 157 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.287 157 G C 0.834 175.751 174.900 0.028 0.000 1.036 157 G CA 0.733 45.856 45.100 0.039 0.000 0.887 157 G HN 1.087 nan 8.290 nan 0.000 0.505 158 G N -1.791 106.978 108.800 -0.051 0.000 2.160 158 G HA2 0.083 4.042 3.960 -0.000 0.000 0.251 158 G HA3 0.083 4.042 3.960 -0.000 0.000 0.251 158 G C 0.672 175.539 174.900 -0.056 0.000 1.008 158 G CA 1.212 46.290 45.100 -0.038 0.000 0.724 158 G HN 2.425 nan 8.290 nan 0.000 0.514 159 S N -0.819 114.797 115.700 -0.141 0.000 2.586 159 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 159 S C -0.027 174.482 174.600 -0.152 0.000 1.281 159 S CA -0.640 57.479 58.200 -0.136 0.000 1.035 159 S CB 2.332 65.379 63.200 -0.254 0.000 0.962 159 S HN 0.154 nan 8.310 nan 0.000 0.512 160 K N 2.629 122.974 120.400 -0.091 0.000 2.404 160 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 160 K C -0.853 175.704 176.600 -0.071 0.000 1.026 160 K CA -0.267 55.970 56.287 -0.083 0.000 0.951 160 K CB 0.772 33.240 32.500 -0.054 0.000 1.203 160 K HN 0.703 nan 8.250 nan 0.000 0.446 161 L N 2.058 123.214 121.223 -0.112 0.000 2.371 161 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 161 L C 0.368 177.205 176.870 -0.056 0.000 1.124 161 L CA -0.481 54.299 54.840 -0.099 0.000 0.816 161 L CB 1.270 43.227 42.059 -0.171 0.000 1.129 161 L HN 0.541 nan 8.230 nan 0.000 0.448 162 A N 2.970 125.772 122.820 -0.031 0.000 2.556 162 A HA 0.789 5.109 4.320 -0.000 0.000 0.294 162 A C -1.475 176.014 177.584 -0.159 0.000 1.091 162 A CA -0.532 51.477 52.037 -0.047 0.000 0.704 162 A CB 2.281 21.316 19.000 0.059 0.000 1.300 162 A HN 0.433 nan 8.150 nan 0.000 0.406 163 V N 1.084 120.825 119.914 -0.287 0.000 2.760 163 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 163 V C -0.315 175.403 176.094 -0.626 0.000 1.077 163 V CA -0.169 61.889 62.300 -0.404 0.000 0.910 163 V CB 1.082 32.764 31.823 -0.236 0.000 1.008 163 V HN 1.910 nan 8.190 nan 0.000 0.424 164 C N 5.677 124.629 119.300 -0.580 0.000 2.822 164 C HA 0.828 5.288 4.460 -0.000 0.000 0.341 164 C C -0.411 174.505 174.990 -0.124 0.000 1.301 164 C CA -0.957 57.825 59.018 -0.393 0.000 1.706 164 C CB 1.139 28.703 27.740 -0.292 0.000 2.178 164 C HN 0.842 nan 8.230 nan 0.000 0.481 165 I N 2.712 123.322 120.570 0.068 0.000 2.411 165 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 165 I C 1.170 177.277 176.117 -0.017 0.000 1.012 165 I CA 0.489 61.801 61.300 0.019 0.000 1.119 165 I CB 1.652 39.674 38.000 0.036 0.000 1.261 165 I HN 1.215 nan 8.210 nan 0.000 0.448 166 S N 4.044 119.694 115.700 -0.083 0.000 4.157 166 S HA -0.500 3.970 4.470 -0.000 0.000 0.538 166 S C 1.701 176.264 174.600 -0.062 0.000 1.384 166 S CA 2.107 60.186 58.200 -0.203 0.000 3.765 166 S CB -1.060 61.737 63.200 -0.672 0.000 1.819 166 S HN 0.913 nan 8.310 nan 0.000 0.455 167 H N 2.725 121.646 119.070 -0.250 0.000 2.426 167 H HA -0.050 4.505 4.556 -0.000 0.000 0.298 167 H C 1.650 177.067 175.328 0.148 0.000 1.107 167 H CA 2.381 58.460 56.048 0.051 0.000 1.298 167 H CB -0.927 28.912 29.762 0.129 0.000 1.377 167 H HN 0.593 nan 8.280 nan 0.000 0.519 168 D N -0.453 119.983 120.400 0.059 0.000 2.172 168 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 168 D C 2.229 178.509 176.300 -0.033 0.000 0.999 168 D CA 1.532 55.577 54.000 0.074 0.000 0.856 168 D CB -0.872 40.065 40.800 0.229 0.000 0.934 168 D HN 0.646 nan 8.370 nan 0.000 0.453 169 G N -0.392 108.410 108.800 0.004 0.000 2.848 169 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.208 169 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.208 169 G C 1.233 176.122 174.900 -0.018 0.000 1.152 169 G CA 0.050 45.165 45.100 0.025 0.000 0.789 169 G HN 0.120 nan 8.290 nan 0.000 0.531 170 M N 0.577 120.126 119.600 -0.085 0.000 2.561 170 M HA 0.296 4.776 4.480 -0.000 0.000 0.238 170 M C 0.123 176.333 176.300 -0.151 0.000 1.131 170 M CA 0.118 55.370 55.300 -0.081 0.000 1.046 170 M CB -0.009 32.568 32.600 -0.039 0.000 1.532 170 M HN -0.010 nan 8.290 nan 0.000 0.497 171 I N 2.794 123.220 120.570 -0.241 0.000 2.337 171 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 171 I C -1.435 174.587 176.117 -0.158 0.000 1.041 171 I CA -2.022 59.094 61.300 -0.305 0.000 1.199 171 I CB 0.602 38.191 38.000 -0.686 0.000 1.370 171 I HN -0.087 nan 8.210 nan 0.000 0.470 172 P HA -0.158 nan 4.420 nan 0.000 0.216 172 P C 1.030 178.279 177.300 -0.086 0.000 1.150 172 P CA 1.393 64.466 63.100 -0.044 0.000 0.837 172 P CB 0.557 32.240 31.700 -0.027 0.000 0.786 173 E N -0.534 119.606 120.200 -0.100 0.000 2.209 173 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 173 E C 1.913 178.482 176.600 -0.053 0.000 0.993 173 E CA 0.611 56.961 56.400 -0.084 0.000 0.819 173 E CB -0.911 28.748 29.700 -0.069 0.000 0.745 173 E HN 0.144 nan 8.360 nan 0.000 0.477 174 L N 0.006 121.209 121.223 -0.033 0.000 2.131 174 L HA 0.092 4.432 4.340 -0.000 0.000 0.206 174 L C 1.984 178.830 176.870 -0.040 0.000 1.087 174 L CA 1.697 56.566 54.840 0.048 0.000 0.767 174 L CB -0.721 41.427 42.059 0.149 0.000 0.917 174 L HN 0.091 nan 8.230 nan 0.000 0.441 175 A N -0.518 122.215 122.820 -0.145 0.000 1.969 175 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 175 A C 2.404 179.791 177.584 -0.329 0.000 1.169 175 A CA 1.522 53.279 52.037 -0.466 0.000 0.635 175 A CB -0.519 18.243 19.000 -0.397 0.000 0.810 175 A HN 0.437 nan 8.150 nan 0.000 0.445 176 R N 0.324 120.722 120.500 -0.170 0.000 2.081 176 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 176 R C 2.006 178.273 176.300 -0.056 0.000 1.131 176 R CA 2.021 58.055 56.100 -0.110 0.000 0.960 176 R CB -0.477 29.761 30.300 -0.103 0.000 0.856 176 R HN 0.526 nan 8.270 nan 0.000 0.436 177 E N -0.026 120.140 120.200 -0.055 0.000 2.051 177 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 177 E C 1.741 178.368 176.600 0.043 0.000 0.991 177 E CA 1.792 58.194 56.400 0.003 0.000 0.799 177 E CB -0.453 29.253 29.700 0.009 0.000 0.748 177 E HN 0.384 nan 8.360 nan 0.000 0.449 178 A N 0.917 123.720 122.820 -0.027 0.000 1.883 178 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 178 A C 2.489 180.053 177.584 -0.032 0.000 1.186 178 A CA 2.421 54.446 52.037 -0.021 0.000 0.624 178 A CB -1.218 17.763 19.000 -0.031 0.000 0.822 178 A HN 0.421 nan 8.150 nan 0.000 0.444 179 A N -1.843 120.924 122.820 -0.089 0.000 1.902 179 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 179 A C 2.122 179.707 177.584 0.002 0.000 1.181 179 A CA 1.627 53.626 52.037 -0.064 0.000 0.623 179 A CB -0.862 18.077 19.000 -0.101 0.000 0.818 179 A HN 0.707 nan 8.150 nan 0.000 0.443 180 Y N 0.469 120.723 120.300 -0.077 0.000 2.384 180 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 180 Y C 1.820 177.698 175.900 -0.037 0.000 1.152 180 Y CA 2.021 60.091 58.100 -0.049 0.000 1.258 180 Y CB -0.002 38.431 38.460 -0.044 0.000 0.979 180 Y HN 0.251 nan 8.280 nan 0.000 0.549 181 K N -1.127 119.301 120.400 0.047 0.000 2.374 181 K HA 0.253 4.572 4.320 -0.000 0.000 0.196 181 K C 0.993 177.566 176.600 -0.046 0.000 1.023 181 K CA 0.581 56.865 56.287 -0.005 0.000 1.103 181 K CB 0.421 32.948 32.500 0.045 0.000 0.848 181 K HN 0.391 nan 8.250 nan 0.000 0.528 182 G N 1.370 110.133 108.800 -0.061 0.000 2.184 182 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 182 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 182 G C 0.147 175.018 174.900 -0.048 0.000 0.995 182 G CA -0.259 44.801 45.100 -0.067 0.000 0.651 182 G HN 0.355 nan 8.290 nan 0.000 0.511 183 C N 2.051 121.332 119.300 -0.032 0.000 2.648 183 C HA 0.559 5.019 4.460 -0.000 0.000 0.419 183 C C 1.549 176.534 174.990 -0.007 0.000 1.352 183 C CA 0.787 59.800 59.018 -0.008 0.000 1.816 183 C CB -0.322 27.433 27.740 0.025 0.000 2.598 183 C HN 0.662 nan 8.230 nan 0.000 0.598 184 N N 3.113 121.825 118.700 0.021 0.000 2.166 184 N HA 0.161 4.901 4.740 -0.000 0.000 0.213 184 N C -0.873 174.734 175.510 0.160 0.000 1.222 184 N CA -0.010 53.076 53.050 0.060 0.000 0.900 184 N CB 0.388 38.897 38.487 0.036 0.000 1.055 184 N HN 0.365 nan 8.380 nan 0.000 0.515 185 V N 1.882 121.873 119.914 0.130 0.000 2.398 185 V HA 0.278 4.398 4.120 -0.000 0.000 0.282 185 V C -1.575 174.610 176.094 0.152 0.000 1.014 185 V CA -0.876 61.520 62.300 0.160 0.000 0.838 185 V CB 0.658 32.557 31.823 0.127 0.000 1.018 185 V HN 0.141 nan 8.190 nan 0.000 0.432 186 Y N 5.869 126.175 120.300 0.010 0.000 2.383 186 Y HA 0.613 5.162 4.550 -0.000 0.000 0.344 186 Y C -0.013 175.853 175.900 -0.056 0.000 0.986 186 Y CA -1.080 56.996 58.100 -0.041 0.000 1.175 186 Y CB 0.916 39.350 38.460 -0.043 0.000 1.152 186 Y HN 0.534 nan 8.280 nan 0.000 0.511 187 I N 7.115 127.469 120.570 -0.360 0.000 2.359 187 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 187 I C -0.190 175.647 176.117 -0.466 0.000 0.987 187 I CA -0.724 60.383 61.300 -0.321 0.000 1.225 187 I CB 1.402 39.274 38.000 -0.213 0.000 1.366 187 I HN 0.439 nan 8.210 nan 0.000 0.466 188 R N 7.927 128.242 120.500 -0.308 0.000 2.358 188 R HA 0.495 4.835 4.340 -0.000 0.000 0.309 188 R C -0.877 175.389 176.300 -0.055 0.000 1.026 188 R CA -0.580 55.384 56.100 -0.228 0.000 0.909 188 R CB 0.896 31.070 30.300 -0.210 0.000 1.153 188 R HN 0.737 nan 8.270 nan 0.000 0.515 189 I N 0.536 121.059 120.570 -0.078 0.000 2.331 189 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 189 I C -0.575 175.514 176.117 -0.047 0.000 0.998 189 I CA -0.234 61.038 61.300 -0.047 0.000 1.267 189 I CB 1.932 39.878 38.000 -0.090 0.000 1.386 189 I HN 0.365 nan 8.210 nan 0.000 0.476 190 S N 3.403 119.085 115.700 -0.029 0.000 2.549 190 S HA 0.804 5.274 4.470 -0.000 0.000 0.280 190 S C -0.059 174.432 174.600 -0.181 0.000 1.109 190 S CA -0.342 57.797 58.200 -0.102 0.000 0.905 190 S CB 1.802 65.050 63.200 0.080 0.000 1.081 190 S HN 0.991 nan 8.310 nan 0.000 0.477 191 G N 2.600 111.244 108.800 -0.259 0.000 4.864 191 G HA2 0.383 4.343 3.960 -0.000 0.000 0.280 191 G HA3 0.383 4.343 3.960 -0.000 0.000 0.280 191 G C -0.519 174.195 174.900 -0.310 0.000 1.239 191 G CA -0.161 44.862 45.100 -0.127 0.000 0.951 191 G HN 0.526 nan 8.290 nan 0.000 0.583 192 Y N 1.281 121.287 120.300 -0.490 0.000 2.804 192 Y HA 0.443 4.993 4.550 -0.000 0.000 0.480 192 Y C 1.934 177.192 175.900 -1.070 0.000 1.449 192 Y CA 0.449 58.146 58.100 -0.672 0.000 2.066 192 Y CB 0.441 38.526 38.460 -0.624 0.000 1.795 192 Y HN 0.342 nan 8.280 nan 0.000 0.662 193 S N -3.648 111.551 115.700 -0.834 0.000 5.292 193 S HA 0.017 4.487 4.470 -0.000 0.000 0.140 193 S C 0.936 175.589 174.600 0.088 0.000 1.134 193 S CA 0.212 58.296 58.200 -0.194 0.000 1.221 193 S CB -0.136 62.944 63.200 -0.200 0.000 2.080 193 S HN 0.529 nan 8.310 nan 0.000 0.736 194 T N 2.019 116.766 114.554 0.322 0.000 3.547 194 T HA -0.276 4.074 4.350 -0.000 0.000 0.359 194 T C 0.679 175.508 174.700 0.215 0.000 0.762 194 T CA 2.481 64.775 62.100 0.323 0.000 1.807 194 T CB -1.556 67.597 68.868 0.475 0.000 1.861 194 T HN 0.907 nan 8.240 nan 0.000 0.693 195 Q N -2.298 117.588 119.800 0.143 0.000 1.985 195 Q HA 0.391 4.730 4.340 -0.000 0.000 0.221 195 Q C 1.213 177.251 176.000 0.063 0.000 0.728 195 Q CA 0.032 55.915 55.803 0.133 0.000 0.882 195 Q CB 0.223 29.085 28.738 0.205 0.000 1.203 195 Q HN 0.399 nan 8.270 nan 0.000 0.441 196 V N 1.323 121.205 119.914 -0.053 0.000 3.176 196 V HA 0.158 4.277 4.120 -0.000 0.000 0.332 196 V C 0.994 177.032 176.094 -0.093 0.000 1.414 196 V CA 0.525 62.733 62.300 -0.152 0.000 1.133 196 V CB 0.333 31.843 31.823 -0.522 0.000 1.088 196 V HN 0.400 nan 8.190 nan 0.000 0.473 197 N N 1.237 119.926 118.700 -0.019 0.000 2.043 197 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 197 N C 1.401 176.977 175.510 0.110 0.000 1.037 197 N CA 2.512 55.587 53.050 0.042 0.000 0.851 197 N CB 0.039 38.559 38.487 0.055 0.000 1.027 197 N HN 0.500 nan 8.380 nan 0.000 0.422 198 D N -0.421 120.024 120.400 0.075 0.000 2.178 198 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 198 D C 1.682 178.027 176.300 0.075 0.000 0.974 198 D CA 0.887 54.929 54.000 0.071 0.000 0.841 198 D CB -0.227 40.600 40.800 0.045 0.000 0.953 198 D HN 0.460 nan 8.370 nan 0.000 0.478 199 Q N -0.923 118.919 119.800 0.071 0.000 2.331 199 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 199 Q C 1.647 177.697 176.000 0.083 0.000 0.944 199 Q CA 0.298 56.135 55.803 0.057 0.000 0.892 199 Q CB -0.189 28.573 28.738 0.040 0.000 0.983 199 Q HN 0.377 nan 8.270 nan 0.000 0.482 200 W N 0.505 121.759 121.300 -0.075 0.000 2.381 200 W HA -0.039 4.621 4.660 -0.000 0.000 0.301 200 W C 1.310 177.822 176.519 -0.012 0.000 1.205 200 W CA 1.141 58.457 57.345 -0.050 0.000 1.285 200 W CB 0.010 29.435 29.460 -0.058 0.000 1.133 200 W HN 0.054 nan 8.180 nan 0.000 0.521 201 I N -0.027 120.635 120.570 0.154 0.000 2.315 201 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 201 I C 2.315 178.392 176.117 -0.066 0.000 1.117 201 I CA 0.924 62.234 61.300 0.016 0.000 1.404 201 I CB -0.771 37.284 38.000 0.093 0.000 1.071 201 I HN 0.016 nan 8.210 nan 0.000 0.419 202 L N 0.808 122.014 121.223 -0.029 0.000 2.017 202 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 202 L C 2.692 179.519 176.870 -0.073 0.000 1.073 202 L CA 2.637 57.452 54.840 -0.040 0.000 0.745 202 L CB -1.055 40.999 42.059 -0.008 0.000 0.894 202 L HN 0.412 nan 8.230 nan 0.000 0.432 203 T N -3.214 111.288 114.554 -0.088 0.000 2.821 203 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 203 T C 1.827 176.441 174.700 -0.144 0.000 1.046 203 T CA 1.135 63.179 62.100 -0.093 0.000 1.139 203 T CB -0.725 68.100 68.868 -0.072 0.000 0.871 203 T HN 0.331 nan 8.240 nan 0.000 0.454 204 N N 1.577 120.118 118.700 -0.265 0.000 2.149 204 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 204 N C 2.090 177.513 175.510 -0.146 0.000 1.019 204 N CA 1.092 53.977 53.050 -0.274 0.000 0.857 204 N CB -0.292 37.914 38.487 -0.468 0.000 0.997 204 N HN 0.542 nan 8.380 nan 0.000 0.426 205 R N 0.301 120.724 120.500 -0.128 0.000 2.075 205 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 205 R C 2.448 178.703 176.300 -0.075 0.000 1.114 205 R CA 1.393 57.440 56.100 -0.089 0.000 0.972 205 R CB -0.260 29.986 30.300 -0.090 0.000 0.869 205 R HN 0.327 nan 8.270 nan 0.000 0.437 206 S N 1.024 116.658 115.700 -0.111 0.000 2.383 206 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 206 S C 1.646 176.104 174.600 -0.236 0.000 1.026 206 S CA 1.056 59.120 58.200 -0.227 0.000 0.981 206 S CB -0.293 62.779 63.200 -0.215 0.000 0.818 206 S HN 0.213 nan 8.310 nan 0.000 0.472 207 N N 2.626 121.279 118.700 -0.078 0.000 2.223 207 N HA 0.065 4.805 4.740 -0.000 0.000 0.185 207 N C 1.872 177.356 175.510 -0.045 0.000 1.016 207 N CA 1.408 54.441 53.050 -0.029 0.000 0.863 207 N CB -0.882 37.618 38.487 0.022 0.000 0.983 207 N HN 0.645 nan 8.380 nan 0.000 0.429 208 A N 0.909 123.718 122.820 -0.019 0.000 1.832 208 A HA -0.132 4.187 4.320 -0.000 0.000 0.214 208 A C 2.122 179.728 177.584 0.037 0.000 1.204 208 A CA 1.077 53.118 52.037 0.006 0.000 0.606 208 A CB -1.266 17.736 19.000 0.004 0.000 0.849 208 A HN 0.578 nan 8.150 nan 0.000 0.445 209 W N 0.348 121.570 121.300 -0.129 0.000 2.338 209 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 209 W C 1.999 178.516 176.519 -0.004 0.000 1.212 209 W CA 2.095 59.387 57.345 -0.089 0.000 1.264 209 W CB -0.542 28.837 29.460 -0.135 0.000 1.142 209 W HN 0.544 nan 8.180 nan 0.000 0.512 210 H N 0.277 119.226 119.070 -0.202 0.000 2.426 210 H HA -0.121 4.434 4.556 -0.000 0.000 0.298 210 H C 1.362 176.496 175.328 -0.322 0.000 1.107 210 H CA 1.682 57.546 56.048 -0.306 0.000 1.298 210 H CB -0.462 29.226 29.762 -0.124 0.000 1.377 210 H HN 0.283 nan 8.280 nan 0.000 0.519 211 N N -0.334 118.288 118.700 -0.130 0.000 2.159 211 N HA 0.076 4.816 4.740 -0.000 0.000 0.217 211 N C 0.089 175.496 175.510 -0.172 0.000 1.223 211 N CA -0.056 52.909 53.050 -0.142 0.000 0.896 211 N CB 1.420 39.828 38.487 -0.131 0.000 1.064 211 N HN 0.145 nan 8.380 nan 0.000 0.518 212 L N 1.170 122.276 121.223 -0.196 0.000 3.713 212 L HA -0.222 4.118 4.340 -0.000 0.000 0.499 212 L C -0.235 176.553 176.870 -0.135 0.000 1.281 212 L CA 0.557 55.288 54.840 -0.182 0.000 0.796 212 L CB -1.593 40.246 42.059 -0.366 0.000 1.535 212 L HN 0.325 nan 8.230 nan 0.000 0.851 213 M N -2.444 117.132 119.600 -0.041 0.000 2.575 213 M HA 0.579 5.059 4.480 -0.000 0.000 0.284 213 M C -0.666 175.671 176.300 0.061 0.000 1.253 213 M CA -1.007 54.302 55.300 0.015 0.000 0.861 213 M CB 1.740 34.344 32.600 0.006 0.000 1.733 213 M HN -0.065 nan 8.290 nan 0.000 0.462 214 Y N 0.893 121.250 120.300 0.095 0.000 2.397 214 Y HA 0.424 4.974 4.550 -0.000 0.000 0.335 214 Y C 0.742 176.680 175.900 0.064 0.000 1.213 214 Y CA 0.548 58.693 58.100 0.074 0.000 1.391 214 Y CB 0.996 39.482 38.460 0.043 0.000 1.293 214 Y HN 0.692 nan 8.280 nan 0.000 0.557 215 T N -0.339 114.323 114.554 0.181 0.000 2.812 215 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 215 T C -1.144 173.579 174.700 0.039 0.000 0.990 215 T CA -0.888 61.280 62.100 0.113 0.000 0.960 215 T CB 0.943 69.848 68.868 0.062 0.000 0.948 215 T HN 0.308 nan 8.240 nan 0.000 0.438 216 V N 3.304 123.215 119.914 -0.005 0.000 2.350 216 V HA 0.621 4.741 4.120 -0.000 0.000 0.285 216 V C -0.248 175.800 176.094 -0.076 0.000 1.014 216 V CA -0.607 61.667 62.300 -0.043 0.000 0.831 216 V CB 1.199 32.994 31.823 -0.046 0.000 1.000 216 V HN 1.113 nan 8.190 nan 0.000 0.433 217 S N 3.454 119.116 115.700 -0.062 0.000 2.526 217 S HA 0.831 5.301 4.470 -0.000 0.000 0.293 217 S C -0.843 173.912 174.600 0.257 0.000 1.092 217 S CA -0.717 57.476 58.200 -0.011 0.000 0.980 217 S CB 2.385 65.394 63.200 -0.320 0.000 1.048 217 S HN 0.606 nan 8.310 nan 0.000 0.483 218 V N 2.385 122.513 119.914 0.355 0.000 2.851 218 V HA 0.608 4.728 4.120 -0.000 0.000 0.307 218 V C -1.453 174.733 176.094 0.153 0.000 1.129 218 V CA -0.612 61.862 62.300 0.289 0.000 0.932 218 V CB 2.289 34.158 31.823 0.076 0.000 1.024 218 V HN 0.938 nan 8.190 nan 0.000 0.426 219 N N 3.637 122.275 118.700 -0.104 0.000 2.404 219 N HA 0.666 5.406 4.740 -0.000 0.000 0.297 219 N C -0.438 174.988 175.510 -0.139 0.000 1.163 219 N CA -0.558 52.338 53.050 -0.256 0.000 0.864 219 N CB 1.552 39.650 38.487 -0.648 0.000 1.247 219 N HN 0.673 nan 8.380 nan 0.000 0.510 220 L N 1.159 122.309 121.223 -0.122 0.000 2.420 220 L HA 0.417 4.757 4.340 -0.000 0.000 0.198 220 L C 0.853 177.690 176.870 -0.055 0.000 1.165 220 L CA 0.859 55.663 54.840 -0.059 0.000 0.863 220 L CB 0.115 42.162 42.059 -0.020 0.000 1.371 220 L HN 0.850 nan 8.230 nan 0.000 0.536 221 A N -1.172 121.594 122.820 -0.091 0.000 1.949 221 A HA 0.474 4.794 4.320 -0.000 0.000 0.200 221 A C 0.731 178.264 177.584 -0.085 0.000 1.832 221 A CA 0.575 52.551 52.037 -0.102 0.000 1.004 221 A CB -0.577 18.234 19.000 -0.314 0.000 1.102 221 A HN 0.670 nan 8.150 nan 0.000 0.595 222 G N -0.007 108.639 108.800 -0.256 0.000 3.102 222 G HA2 0.437 4.397 3.960 -0.000 0.000 0.345 222 G HA3 0.437 4.397 3.960 -0.000 0.000 0.345 222 G C 0.091 175.103 174.900 0.187 0.000 1.200 222 G CA 0.229 45.296 45.100 -0.054 0.000 1.163 222 G HN 0.656 nan 8.290 nan 0.000 0.465 223 Y N 0.256 120.624 120.300 0.113 0.000 2.457 223 Y HA 0.295 4.845 4.550 -0.000 0.000 0.263 223 Y C 0.491 176.489 175.900 0.163 0.000 1.164 223 Y CA -0.604 57.563 58.100 0.112 0.000 1.274 223 Y CB 0.422 38.902 38.460 0.034 0.000 1.097 223 Y HN 0.364 nan 8.280 nan 0.000 0.523 224 D N 0.424 120.877 120.400 0.087 0.000 2.350 224 D HA -0.034 4.606 4.640 -0.000 0.000 0.272 224 D C 0.797 177.126 176.300 0.049 0.000 1.204 224 D CA -0.316 53.660 54.000 -0.039 0.000 1.124 224 D CB 0.398 41.251 40.800 0.088 0.000 1.189 224 D HN 0.246 nan 8.370 nan 0.000 0.556 225 N N -0.808 117.926 118.700 0.058 0.000 2.270 225 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 225 N C 1.140 176.714 175.510 0.106 0.000 1.016 225 N CA 0.906 53.996 53.050 0.067 0.000 0.870 225 N CB 0.617 39.123 38.487 0.033 0.000 0.979 225 N HN 0.144 nan 8.380 nan 0.000 0.431 226 V N -0.845 119.153 119.914 0.140 0.000 5.598 226 V HA 0.200 4.320 4.120 -0.000 0.000 0.109 226 V C 0.056 176.386 176.094 0.393 0.000 0.868 226 V CA -0.497 61.876 62.300 0.122 0.000 1.370 226 V CB -0.491 31.309 31.823 -0.038 0.000 2.450 226 V HN 0.118 nan 8.190 nan 0.000 0.366 227 F N 1.852 121.915 119.950 0.188 0.000 2.738 227 F HA -0.256 4.271 4.527 -0.000 0.000 0.232 227 F C -0.282 175.658 175.800 0.233 0.000 1.025 227 F CA -0.378 57.800 58.000 0.295 0.000 0.895 227 F CB -1.501 37.694 39.000 0.325 0.000 0.839 227 F HN 0.450 nan 8.300 nan 0.000 0.850 228 Y N 3.068 123.128 120.300 -0.400 0.000 2.871 228 Y HA 0.236 4.786 4.550 -0.000 0.000 0.378 228 Y C -0.316 174.927 175.900 -1.095 0.000 1.069 228 Y CA -0.209 57.407 58.100 -0.807 0.000 1.662 228 Y CB -0.923 37.075 38.460 -0.769 0.000 1.561 228 Y HN 0.324 nan 8.280 nan 0.000 0.483 229 Y N -1.781 118.380 120.300 -0.231 0.000 2.301 229 Y HA 0.359 4.909 4.550 -0.000 0.000 0.325 229 Y C -0.667 174.793 175.900 -0.735 0.000 1.103 229 Y CA -1.164 56.775 58.100 -0.269 0.000 1.182 229 Y CB 0.191 38.658 38.460 0.013 0.000 1.139 229 Y HN -0.011 nan 8.280 nan 0.000 0.443 230 F N -0.271 119.606 119.950 -0.121 0.000 1.832 230 F HA 0.464 4.991 4.527 -0.000 0.000 0.236 230 F C 1.901 177.610 175.800 -0.151 0.000 1.180 230 F CA 0.583 58.484 58.000 -0.164 0.000 1.297 230 F CB -0.374 38.448 39.000 -0.297 0.000 1.748 230 F HN 0.674 nan 8.300 nan 0.000 0.453 231 G N 0.602 109.418 108.800 0.026 0.000 2.646 231 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.324 231 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.324 231 G C 0.351 175.182 174.900 -0.115 0.000 1.195 231 G CA 0.691 45.767 45.100 -0.040 0.000 0.976 231 G HN 0.501 nan 8.290 nan 0.000 0.546 232 E N -0.183 120.027 120.200 0.016 0.000 2.416 232 E HA -0.145 4.204 4.350 -0.000 0.000 0.249 232 E C 0.948 177.724 176.600 0.294 0.000 1.124 232 E CA 0.456 56.925 56.400 0.114 0.000 0.732 232 E CB -1.861 27.884 29.700 0.074 0.000 1.286 232 E HN 1.637 nan 8.360 nan 0.000 0.394 233 G N 1.162 110.088 108.800 0.209 0.000 2.287 233 G HA2 0.047 4.007 3.960 -0.000 0.000 0.235 233 G HA3 0.047 4.007 3.960 -0.000 0.000 0.235 233 G C -0.094 174.935 174.900 0.215 0.000 1.258 233 G CA 0.289 45.526 45.100 0.229 0.000 0.884 233 G HN 0.195 nan 8.290 nan 0.000 0.518 234 Q N 1.111 121.014 119.800 0.171 0.000 2.289 234 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 234 Q C -1.141 174.856 176.000 -0.004 0.000 1.038 234 Q CA -0.734 55.108 55.803 0.066 0.000 0.812 234 Q CB 1.723 30.461 28.738 0.000 0.000 1.300 234 Q HN 0.541 nan 8.270 nan 0.000 0.427 235 I N 3.211 123.778 120.570 -0.005 0.000 2.418 235 I HA 0.444 4.613 4.170 -0.000 0.000 0.287 235 I C -0.843 175.277 176.117 0.005 0.000 1.008 235 I CA -0.763 60.533 61.300 -0.006 0.000 1.104 235 I CB 1.525 39.510 38.000 -0.024 0.000 1.264 235 I HN 0.621 nan 8.210 nan 0.000 0.438 236 C N 4.605 123.915 119.300 0.017 0.000 2.417 236 C HA 0.413 4.873 4.460 -0.000 0.000 0.324 236 C C 0.529 175.504 174.990 -0.025 0.000 1.240 236 C CA -0.778 58.231 59.018 -0.016 0.000 1.632 236 C CB 1.068 28.779 27.740 -0.047 0.000 2.241 236 C HN 0.689 nan 8.230 nan 0.000 0.499 237 N N 0.495 119.111 118.700 -0.140 0.000 2.399 237 N HA 0.192 4.932 4.740 -0.000 0.000 0.250 237 N C 0.802 176.032 175.510 -0.467 0.000 1.272 237 N CA -0.454 52.352 53.050 -0.407 0.000 0.928 237 N CB 0.252 38.501 38.487 -0.397 0.000 1.158 237 N HN 0.617 nan 8.380 nan 0.000 0.463 238 F N -0.509 119.085 119.950 -0.593 0.000 2.408 238 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 238 F C 1.125 176.871 175.800 -0.089 0.000 1.090 238 F CA 0.370 58.143 58.000 -0.378 0.000 1.427 238 F CB -0.467 38.256 39.000 -0.462 0.000 1.070 238 F HN 0.419 nan 8.300 nan 0.000 0.549 239 D N -0.838 119.338 120.400 -0.372 0.000 2.342 239 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 239 D C 1.815 178.158 176.300 0.073 0.000 1.101 239 D CA 0.285 54.355 54.000 0.117 0.000 0.837 239 D CB -0.025 40.762 40.800 -0.022 0.000 0.938 239 D HN 0.432 nan 8.370 nan 0.000 0.508 240 G N -0.307 108.490 108.800 -0.004 0.000 2.175 240 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.244 240 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.244 240 G C 0.377 175.209 174.900 -0.113 0.000 0.982 240 G CA 0.236 45.312 45.100 -0.040 0.000 0.641 240 G HN 0.432 nan 8.290 nan 0.000 0.527 241 T N 2.566 117.032 114.554 -0.146 0.000 2.834 241 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 241 T C 0.630 175.274 174.700 -0.093 0.000 0.966 241 T CA 0.698 62.722 62.100 -0.127 0.000 1.141 241 T CB 1.203 69.988 68.868 -0.138 0.000 0.905 241 T HN 0.243 nan 8.240 nan 0.000 0.535 242 T N 4.955 119.468 114.554 -0.067 0.000 2.799 242 T HA 0.185 4.535 4.350 -0.000 0.000 0.296 242 T C 1.438 176.125 174.700 -0.023 0.000 0.947 242 T CA -0.318 61.758 62.100 -0.040 0.000 1.141 242 T CB 0.269 69.120 68.868 -0.027 0.000 0.891 242 T HN 0.432 nan 8.240 nan 0.000 0.533 243 L N 3.276 124.493 121.223 -0.010 0.000 2.221 243 L HA 0.247 4.587 4.340 -0.000 0.000 0.202 243 L C 0.236 177.112 176.870 0.010 0.000 1.074 243 L CA 0.351 55.193 54.840 0.003 0.000 0.795 243 L CB 0.232 42.299 42.059 0.014 0.000 0.960 243 L HN 0.374 nan 8.230 nan 0.000 0.458 244 V N -0.189 119.732 119.914 0.012 0.000 2.686 244 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 244 V C -1.123 175.000 176.094 0.048 0.000 1.065 244 V CA -0.610 61.704 62.300 0.024 0.000 0.894 244 V CB 1.891 33.715 31.823 0.002 0.000 1.004 244 V HN 0.091 nan 8.190 nan 0.000 0.424 245 Q N 2.123 121.972 119.800 0.081 0.000 2.304 245 Q HA 0.716 5.056 4.340 -0.000 0.000 0.270 245 Q C -0.249 175.863 176.000 0.187 0.000 1.035 245 Q CA 0.015 55.891 55.803 0.121 0.000 0.781 245 Q CB 2.129 30.931 28.738 0.107 0.000 1.261 245 Q HN 1.017 nan 8.270 nan 0.000 0.444 246 G N 1.924 110.843 108.800 0.198 0.000 2.451 246 G HA2 0.456 4.416 3.960 -0.000 0.000 0.303 246 G HA3 0.456 4.416 3.960 -0.000 0.000 0.303 246 G C -0.610 174.494 174.900 0.340 0.000 1.166 246 G CA -0.123 45.126 45.100 0.248 0.000 0.884 246 G HN 0.714 nan 8.290 nan 0.000 0.514 247 H N 0.201 119.317 119.070 0.077 0.000 4.634 247 H HA 0.540 5.096 4.556 -0.000 0.000 0.143 247 H C 0.996 176.372 175.328 0.079 0.000 1.374 247 H CA 0.175 56.267 56.048 0.073 0.000 1.270 247 H CB 0.332 30.133 29.762 0.066 0.000 1.619 247 H HN 0.579 nan 8.280 nan 0.000 0.354 251 W N -0.485 120.817 121.300 0.003 0.000 2.612 251 W HA -0.211 4.449 4.660 -0.000 0.000 0.266 251 W C 0.521 177.079 176.519 0.064 0.000 1.034 251 W CA 0.678 58.052 57.345 0.047 0.000 0.531 251 W CB -1.234 28.256 29.460 0.051 0.000 2.052 251 W HN 0.483 nan 8.180 nan 0.000 1.427 252 E N 0.973 121.312 120.200 0.231 0.000 2.417 252 E HA 0.210 4.560 4.350 -0.000 0.000 0.261 252 E C 0.222 176.901 176.600 0.131 0.000 1.000 252 E CA 0.225 56.726 56.400 0.169 0.000 0.919 252 E CB 0.253 30.034 29.700 0.135 0.000 0.955 252 E HN 0.095 nan 8.360 nan 0.000 0.455 253 I N 3.505 124.145 120.570 0.117 0.000 2.377 253 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 253 I C -0.352 175.770 176.117 0.008 0.000 0.987 253 I CA -0.815 60.515 61.300 0.049 0.000 1.185 253 I CB 1.759 39.797 38.000 0.063 0.000 1.341 253 I HN 0.134 nan 8.210 nan 0.000 0.455 254 V N 5.101 124.990 119.914 -0.042 0.000 2.334 254 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 254 V C 0.122 176.140 176.094 -0.127 0.000 1.016 254 V CA -0.371 61.903 62.300 -0.044 0.000 0.832 254 V CB 1.479 33.301 31.823 -0.001 0.000 0.999 254 V HN 0.875 nan 8.190 nan 0.000 0.439 255 T N 1.540 116.009 114.554 -0.141 0.000 2.856 255 T HA 0.923 5.273 4.350 -0.000 0.000 0.283 255 T C -0.085 174.529 174.700 -0.144 0.000 1.008 255 T CA -0.579 61.393 62.100 -0.214 0.000 0.997 255 T CB 2.140 70.801 68.868 -0.345 0.000 0.992 255 T HN 1.018 nan 8.240 nan 0.000 0.454 256 G N 0.910 109.597 108.800 -0.188 0.000 2.667 256 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 256 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 256 G C -1.661 173.048 174.900 -0.318 0.000 1.467 256 G CA -0.913 44.073 45.100 -0.189 0.000 0.852 256 G HN 0.767 nan 8.290 nan 0.000 0.521 257 E N 0.571 120.561 120.200 -0.349 0.000 2.229 257 E HA 0.323 4.673 4.350 -0.000 0.000 0.283 257 E C -0.144 175.871 176.600 -0.974 0.000 1.030 257 E CA -0.461 55.576 56.400 -0.604 0.000 0.836 257 E CB 1.607 31.033 29.700 -0.457 0.000 1.068 257 E HN 0.182 nan 8.360 nan 0.000 0.401 258 I N 3.450 123.287 120.570 -1.221 0.000 2.377 258 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 258 I C -0.640 174.770 176.117 -1.179 0.000 0.987 258 I CA -0.772 59.715 61.300 -1.356 0.000 1.185 258 I CB 0.521 37.608 38.000 -1.521 0.000 1.341 258 I HN 0.491 nan 8.210 nan 0.000 0.455 259 Y N 6.369 126.377 120.300 -0.486 0.000 2.863 259 Y HA 0.358 4.908 4.550 -0.000 0.000 0.348 259 Y C -1.787 174.134 175.900 0.034 0.000 1.028 259 Y CA -2.441 55.593 58.100 -0.111 0.000 1.213 259 Y CB 0.450 38.946 38.460 0.060 0.000 1.120 259 Y HN 0.420 nan 8.280 nan 0.000 0.598 260 P HA -0.147 nan 4.420 nan 0.000 0.222 260 P C 1.617 178.986 177.300 0.115 0.000 1.147 260 P CA 1.065 64.253 63.100 0.147 0.000 0.790 260 P CB 0.540 32.297 31.700 0.096 0.000 0.780 261 K N -0.413 120.048 120.400 0.101 0.000 2.097 261 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 261 K C 1.907 178.495 176.600 -0.019 0.000 1.049 261 K CA 1.431 57.738 56.287 0.033 0.000 0.933 261 K CB -0.696 31.831 32.500 0.044 0.000 0.717 261 K HN -0.065 nan 8.250 nan 0.000 0.442 262 M N -0.239 119.385 119.600 0.040 0.000 2.229 262 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 262 M C 2.162 178.149 176.300 -0.521 0.000 1.063 262 M CA 1.466 56.729 55.300 -0.062 0.000 1.114 262 M CB -1.032 31.689 32.600 0.201 0.000 1.387 262 M HN 0.249 nan 8.290 nan 0.000 0.420 263 A N 0.407 122.932 122.820 -0.491 0.000 1.897 263 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 263 A C 1.898 179.144 177.584 -0.563 0.000 1.181 263 A CA 1.550 53.076 52.037 -0.851 0.000 0.620 263 A CB -0.525 18.296 19.000 -0.297 0.000 0.821 263 A HN 0.375 nan 8.150 nan 0.000 0.443 264 D N 0.315 120.537 120.400 -0.297 0.000 2.117 264 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 264 D C 1.496 177.650 176.300 -0.242 0.000 0.982 264 D CA 1.205 55.072 54.000 -0.222 0.000 0.828 264 D CB -0.388 40.337 40.800 -0.125 0.000 0.967 264 D HN 0.326 nan 8.370 nan 0.000 0.464 265 N N 1.042 119.602 118.700 -0.234 0.000 2.120 265 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 265 N C 1.777 177.145 175.510 -0.236 0.000 1.024 265 N CA 1.225 54.167 53.050 -0.180 0.000 0.852 265 N CB -0.421 37.999 38.487 -0.111 0.000 1.003 265 N HN 0.122 nan 8.380 nan 0.000 0.424 266 A N 1.318 123.855 122.820 -0.470 0.000 1.902 266 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 266 A C 2.225 179.452 177.584 -0.594 0.000 1.181 266 A CA 1.230 52.808 52.037 -0.765 0.000 0.623 266 A CB -0.430 17.712 19.000 -1.430 0.000 0.818 266 A HN 0.234 nan 8.150 nan 0.000 0.443 267 R N -0.622 119.595 120.500 -0.471 0.000 2.120 267 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 267 R C 1.914 178.103 176.300 -0.185 0.000 1.123 267 R CA 1.394 57.319 56.100 -0.291 0.000 0.975 267 R CB -0.399 29.750 30.300 -0.251 0.000 0.866 267 R HN 0.528 nan 8.270 nan 0.000 0.446 268 L N -0.328 120.795 121.223 -0.166 0.000 2.162 268 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 268 L C 2.389 179.218 176.870 -0.069 0.000 1.086 268 L CA 1.264 56.032 54.840 -0.121 0.000 0.778 268 L CB -0.230 41.767 42.059 -0.103 0.000 0.928 268 L HN 0.251 nan 8.230 nan 0.000 0.446 269 S N -2.525 113.175 115.700 0.001 0.000 2.497 269 S HA 0.009 4.479 4.470 -0.000 0.000 0.221 269 S C 0.392 175.122 174.600 0.216 0.000 1.037 269 S CA -0.595 57.660 58.200 0.092 0.000 0.920 269 S CB -0.212 63.061 63.200 0.122 0.000 0.800 269 S HN 0.160 nan 8.310 nan 0.000 0.505 270 W N 2.043 123.309 121.300 -0.056 0.000 2.158 270 W HA 0.623 5.283 4.660 -0.000 0.000 0.339 270 W C 1.374 177.869 176.519 -0.040 0.000 1.294 270 W CA 0.112 57.443 57.345 -0.023 0.000 1.231 270 W CB 0.340 29.799 29.460 -0.001 0.000 1.143 270 W HN 0.280 nan 8.180 nan 0.000 0.571 271 G N 0.878 109.761 108.800 0.138 0.000 2.639 271 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.201 271 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.201 271 G C 1.186 176.140 174.900 0.090 0.000 1.260 271 G CA -0.129 45.017 45.100 0.077 0.000 0.749 271 G HN 0.413 nan 8.290 nan 0.000 0.611 272 L N 0.708 121.951 121.223 0.033 0.000 2.013 272 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 272 L C 1.984 178.917 176.870 0.105 0.000 1.073 272 L CA 1.523 56.387 54.840 0.041 0.000 0.753 272 L CB -0.175 41.875 42.059 -0.016 0.000 0.890 272 L HN 0.259 nan 8.230 nan 0.000 0.432 273 E N -1.215 119.074 120.200 0.149 0.000 2.496 273 E HA 0.050 4.400 4.350 -0.000 0.000 0.200 273 E C 0.116 176.881 176.600 0.275 0.000 1.016 273 E CA -0.130 56.430 56.400 0.266 0.000 0.962 273 E CB -0.174 29.795 29.700 0.449 0.000 1.071 273 E HN 0.119 nan 8.360 nan 0.000 0.457 274 N N 1.433 120.284 118.700 0.251 0.000 3.103 274 N HA 0.061 4.801 4.740 -0.000 0.000 0.305 274 N C -0.135 175.444 175.510 0.115 0.000 1.232 274 N CA 0.083 53.242 53.050 0.182 0.000 1.190 274 N CB -0.199 38.397 38.487 0.181 0.000 1.461 274 N HN 0.313 nan 8.380 nan 0.000 0.538 275 N N 0.817 119.520 118.700 0.006 0.000 2.166 275 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 275 N C 1.793 177.305 175.510 0.003 0.000 1.019 275 N CA 0.610 53.653 53.050 -0.012 0.000 0.856 275 N CB 0.290 38.712 38.487 -0.108 0.000 0.993 275 N HN 0.431 nan 8.380 nan 0.000 0.426 276 I N 0.016 120.578 120.570 -0.013 0.000 2.454 276 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 276 I C 1.841 178.028 176.117 0.117 0.000 1.156 276 I CA 1.132 62.444 61.300 0.020 0.000 1.433 276 I CB 0.045 38.036 38.000 -0.015 0.000 1.082 276 I HN 0.208 nan 8.210 nan 0.000 0.432 277 Y N 1.499 121.815 120.300 0.027 0.000 2.269 277 Y HA -0.111 4.439 4.550 -0.000 0.000 0.294 277 Y C 2.276 178.268 175.900 0.154 0.000 1.120 277 Y CA 1.274 59.427 58.100 0.089 0.000 1.159 277 Y CB -0.345 38.129 38.460 0.024 0.000 1.024 277 Y HN 0.166 nan 8.280 nan 0.000 0.532 278 N N 0.810 119.584 118.700 0.122 0.000 2.192 278 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 278 N C 1.858 177.355 175.510 -0.021 0.000 1.013 278 N CA 1.480 54.558 53.050 0.046 0.000 0.863 278 N CB -0.644 37.895 38.487 0.088 0.000 0.990 278 N HN 0.421 nan 8.380 nan 0.000 0.430 279 L N 0.649 121.860 121.223 -0.021 0.000 2.079 279 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 279 L C 1.827 178.647 176.870 -0.083 0.000 1.081 279 L CA 1.806 56.620 54.840 -0.043 0.000 0.752 279 L CB -0.790 41.245 42.059 -0.040 0.000 0.896 279 L HN 0.140 nan 8.230 nan 0.000 0.433 280 G N -3.184 105.541 108.800 -0.125 0.000 3.020 280 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 280 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 280 G C -0.219 174.352 174.900 -0.549 0.000 1.144 280 G CA 0.095 45.028 45.100 -0.279 0.000 0.760 280 G HN 0.595 nan 8.290 nan 0.000 0.548 281 H N -0.012 118.911 119.070 -0.245 0.000 2.616 281 H HA 0.363 4.919 4.556 -0.000 0.000 0.229 281 H C 0.678 175.927 175.328 -0.130 0.000 1.418 281 H CA -0.890 55.028 56.048 -0.216 0.000 1.248 281 H CB 0.273 29.722 29.762 -0.522 0.000 1.822 281 H HN 0.063 nan 8.280 nan 0.000 0.522 290 G N 0.123 108.939 108.800 0.026 0.000 2.814 290 G HA2 0.190 4.150 3.960 -0.000 0.000 0.677 290 G HA3 0.190 4.150 3.960 -0.000 0.000 0.677 290 G C -0.380 174.395 174.900 -0.207 0.000 1.429 290 G CA 0.039 45.120 45.100 -0.032 0.000 0.868 290 G HN 0.928 nan 8.290 nan 0.000 0.553 291 E N -0.211 119.895 120.200 -0.158 0.000 2.180 291 E HA 0.483 4.833 4.350 -0.000 0.000 0.283 291 E C 1.316 177.818 176.600 -0.163 0.000 1.061 291 E CA 0.065 56.349 56.400 -0.194 0.000 0.861 291 E CB 0.085 29.726 29.700 -0.099 0.000 1.056 291 E HN 0.568 nan 8.360 nan 0.000 0.407 292 H N 1.833 120.838 119.070 -0.109 0.000 2.428 292 H HA -0.021 4.535 4.556 -0.000 0.000 0.296 292 H C 0.143 175.398 175.328 -0.123 0.000 1.062 292 H CA 0.651 56.600 56.048 -0.165 0.000 1.350 292 H CB 0.381 30.056 29.762 -0.146 0.000 1.403 292 H HN 0.420 nan 8.280 nan 0.000 0.533 293 D N 0.496 120.907 120.400 0.018 0.000 2.339 293 D HA 0.105 4.745 4.640 -0.000 0.000 0.256 293 D C 0.661 176.946 176.300 -0.025 0.000 1.214 293 D CA -0.033 53.962 54.000 -0.008 0.000 0.877 293 D CB 1.075 41.869 40.800 -0.010 0.000 1.111 293 D HN 0.298 nan 8.370 nan 0.000 0.478 294 A N 3.141 125.944 122.820 -0.029 0.000 2.218 294 A HA 0.395 4.715 4.320 -0.000 0.000 0.209 294 A C 1.305 178.876 177.584 -0.022 0.000 1.168 294 A CA 0.483 52.501 52.037 -0.031 0.000 0.804 294 A CB -0.535 18.441 19.000 -0.039 0.000 0.834 294 A HN 0.969 nan 8.150 nan 0.000 0.482 295 G N 0.296 109.084 108.800 -0.019 0.000 2.392 295 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.256 295 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.256 295 G C 0.293 175.186 174.900 -0.012 0.000 0.920 295 G CA -0.030 45.061 45.100 -0.014 0.000 1.316 295 G HN 1.244 nan 8.290 nan 0.000 0.416 296 L N -1.288 119.928 121.223 -0.011 0.000 3.843 296 L HA -0.239 4.101 4.340 -0.000 0.000 0.411 296 L C 1.064 177.926 176.870 -0.012 0.000 1.205 296 L CA 1.213 56.046 54.840 -0.012 0.000 0.945 296 L CB -2.575 39.474 42.059 -0.017 0.000 1.929 296 L HN 0.672 nan 8.230 nan 0.000 0.934 300 K N 0.128 120.526 120.400 -0.003 0.000 2.897 300 K HA 0.417 4.737 4.320 -0.000 0.000 0.243 300 K C -1.410 175.200 176.600 0.017 0.000 1.189 300 K CA -0.516 55.774 56.287 0.004 0.000 1.032 300 K CB 1.607 34.106 32.500 -0.001 0.000 1.302 300 K HN 0.374 nan 8.250 nan 0.000 0.568 301 D N 1.300 121.715 120.400 0.025 0.000 2.077 301 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 301 D C 1.504 177.861 176.300 0.095 0.000 0.989 301 D CA 1.132 55.156 54.000 0.041 0.000 0.831 301 D CB 0.135 40.942 40.800 0.011 0.000 0.979 301 D HN 0.422 nan 8.370 nan 0.000 0.449 302 L N 0.654 121.966 121.223 0.149 0.000 2.042 302 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 302 L C 2.045 178.950 176.870 0.059 0.000 1.076 302 L CA 1.842 56.767 54.840 0.142 0.000 0.749 302 L CB -0.811 41.320 42.059 0.120 0.000 0.893 302 L HN 0.026 nan 8.230 nan 0.000 0.432 303 A N -0.844 121.997 122.820 0.035 0.000 1.972 303 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 303 A C 2.230 179.822 177.584 0.013 0.000 1.169 303 A CA 1.532 53.576 52.037 0.011 0.000 0.635 303 A CB -0.915 18.082 19.000 -0.004 0.000 0.810 303 A HN 0.525 nan 8.150 nan 0.000 0.446 304 A N -1.897 120.935 122.820 0.021 0.000 2.275 304 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 304 A C 1.659 179.257 177.584 0.023 0.000 1.201 304 A CA 1.064 53.111 52.037 0.017 0.000 0.843 304 A CB -0.846 18.162 19.000 0.012 0.000 0.873 304 A HN 1.863 nan 8.150 nan 0.000 0.492 305 G N 0.525 109.346 108.800 0.036 0.000 2.147 305 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 305 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 305 G C 0.305 175.237 174.900 0.053 0.000 1.005 305 G CA 0.588 45.713 45.100 0.041 0.000 0.713 305 G HN 0.818 nan 8.290 nan 0.000 0.515 306 K N -0.568 119.869 120.400 0.062 0.000 2.758 306 K HA 0.323 4.643 4.320 -0.000 0.000 0.208 306 K C 0.213 176.849 176.600 0.060 0.000 1.091 306 K CA -0.973 55.341 56.287 0.046 0.000 1.059 306 K CB 0.688 33.195 32.500 0.012 0.000 0.801 306 K HN 0.298 nan 8.250 nan 0.000 0.470 307 Y N 3.074 123.359 120.300 -0.024 0.000 2.745 307 Y HA -0.057 4.493 4.550 -0.000 0.000 0.335 307 Y C -0.382 175.484 175.900 -0.057 0.000 1.212 307 Y CA 0.771 58.852 58.100 -0.033 0.000 1.535 307 Y CB 0.380 38.835 38.460 -0.008 0.000 1.220 307 Y HN 0.147 nan 8.280 nan 0.000 0.531 308 K N 6.940 127.119 120.400 -0.369 0.000 2.565 308 K HA 0.436 4.756 4.320 -0.000 0.000 0.249 308 K C -1.833 174.470 176.600 -0.494 0.000 0.958 308 K CA -0.596 55.507 56.287 -0.307 0.000 0.806 308 K CB 0.933 33.326 32.500 -0.180 0.000 1.194 308 K HN 0.707 nan 8.250 nan 0.000 0.434 309 L N 6.096 126.996 121.223 -0.537 0.000 2.326 309 L HA 0.376 4.715 4.340 -0.000 0.000 0.278 309 L C -1.269 175.174 176.870 -0.712 0.000 1.092 309 L CA -1.979 52.359 54.840 -0.837 0.000 0.810 309 L CB 1.166 42.502 42.059 -1.206 0.000 1.153 309 L HN 0.606 nan 8.230 nan 0.000 0.439 310 P HA -0.161 nan 4.420 nan 0.000 0.223 310 P C 0.507 177.770 177.300 -0.063 0.000 1.144 310 P CA 1.291 64.247 63.100 -0.240 0.000 0.783 310 P CB -0.074 31.585 31.700 -0.068 0.000 0.771 311 W N -0.844 120.469 121.300 0.022 0.000 3.102 311 W HA 0.471 5.131 4.660 -0.000 0.000 0.401 311 W C 1.077 177.619 176.519 0.038 0.000 1.070 311 W CA -0.555 56.824 57.345 0.056 0.000 1.921 311 W CB -1.090 28.411 29.460 0.070 0.000 1.118 311 W HN -0.153 nan 8.180 nan 0.000 0.647 312 E N 1.119 121.273 120.200 -0.078 0.000 2.208 312 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 312 E C 0.998 177.586 176.600 -0.021 0.000 0.988 312 E CA 1.294 57.672 56.400 -0.037 0.000 0.828 312 E CB 0.036 29.666 29.700 -0.118 0.000 0.763 312 E HN 0.270 nan 8.360 nan 0.000 0.478 313 D N -0.132 120.198 120.400 -0.117 0.000 2.269 313 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 313 D C 1.090 177.186 176.300 -0.341 0.000 0.963 313 D CA 0.998 54.832 54.000 -0.277 0.000 0.864 313 D CB 0.056 40.590 40.800 -0.442 0.000 0.936 313 D HN 0.311 nan 8.370 nan 0.000 0.505 314 H N -0.905 118.226 119.070 0.102 0.000 2.592 314 H HA 0.273 4.829 4.556 -0.000 0.000 0.279 314 H C 0.506 175.898 175.328 0.106 0.000 1.089 314 H CA -0.198 55.906 56.048 0.093 0.000 1.150 314 H CB 0.287 30.102 29.762 0.090 0.000 1.575 314 H HN 0.110 nan 8.280 nan 0.000 0.547 315 M N 0.762 120.480 119.600 0.196 0.000 2.238 315 M HA 0.041 4.521 4.480 -0.000 0.000 0.347 315 M C 1.188 177.560 176.300 0.119 0.000 1.173 315 M CA 0.234 55.641 55.300 0.177 0.000 1.147 315 M CB 1.352 34.071 32.600 0.198 0.000 1.547 315 M HN -0.111 nan 8.290 nan 0.000 0.455 316 K N 2.071 122.531 120.400 0.100 0.000 2.137 316 K HA 0.219 4.539 4.320 -0.000 0.000 0.202 316 K C 0.044 176.678 176.600 0.058 0.000 1.052 316 K CA 0.933 57.261 56.287 0.069 0.000 0.961 316 K CB 0.240 32.771 32.500 0.051 0.000 0.741 316 K HN 0.516 nan 8.250 nan 0.000 0.452 317 I N 1.425 122.037 120.570 0.070 0.000 2.359 317 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 317 I C 0.018 176.182 176.117 0.078 0.000 1.018 317 I CA -0.113 61.225 61.300 0.064 0.000 1.173 317 I CB 1.309 39.346 38.000 0.062 0.000 1.326 317 I HN -0.001 nan 8.210 nan 0.000 0.462 318 K N 3.822 124.261 120.400 0.065 0.000 2.520 318 K HA 0.176 4.495 4.320 -0.000 0.000 0.206 318 K C -0.819 175.811 176.600 0.050 0.000 1.122 318 K CA -0.167 56.158 56.287 0.064 0.000 1.045 318 K CB 0.713 33.248 32.500 0.057 0.000 0.932 318 K HN 0.693 nan 8.250 nan 0.000 0.571 319 D N -2.236 118.194 120.400 0.051 0.000 2.867 319 D HA 0.202 4.842 4.640 -0.000 0.000 0.308 319 D C 0.563 176.911 176.300 0.080 0.000 1.202 319 D CA -0.736 53.293 54.000 0.048 0.000 1.035 319 D CB 0.188 41.006 40.800 0.029 0.000 1.427 319 D HN -0.140 nan 8.370 nan 0.000 0.570 320 G N -1.322 107.539 108.800 0.102 0.000 3.393 320 G HA2 0.142 4.102 3.960 -0.000 0.000 0.255 320 G HA3 0.142 4.102 3.960 -0.000 0.000 0.255 320 G C 0.941 175.970 174.900 0.214 0.000 1.097 320 G CA 0.410 45.644 45.100 0.223 0.000 0.780 320 G HN 0.469 nan 8.290 nan 0.000 0.540 321 S N 0.418 116.170 115.700 0.087 0.000 2.423 321 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 321 S C 2.154 176.741 174.600 -0.022 0.000 1.014 321 S CA 0.743 58.954 58.200 0.018 0.000 0.965 321 S CB -0.151 63.043 63.200 -0.009 0.000 0.785 321 S HN 0.176 nan 8.310 nan 0.000 0.495 322 I N 0.314 120.869 120.570 -0.025 0.000 2.567 322 I HA -0.026 4.144 4.170 -0.000 0.000 0.257 322 I C 0.949 176.885 176.117 -0.301 0.000 1.184 322 I CA 1.141 62.347 61.300 -0.156 0.000 1.451 322 I CB -0.203 37.690 38.000 -0.179 0.000 1.089 322 I HN 0.286 nan 8.210 nan 0.000 0.441 323 Y N 0.140 120.405 120.300 -0.058 0.000 2.636 323 Y HA 0.430 4.980 4.550 -0.000 0.000 0.260 323 Y C 1.583 177.264 175.900 -0.365 0.000 1.177 323 Y CA 0.053 58.059 58.100 -0.156 0.000 1.209 323 Y CB 0.310 38.732 38.460 -0.065 0.000 1.166 323 Y HN 0.154 nan 8.280 nan 0.000 0.531 324 G N -0.725 107.981 108.800 -0.156 0.000 2.136 324 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.242 324 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.242 324 G C -0.401 174.352 174.900 -0.245 0.000 0.989 324 G CA -0.373 44.602 45.100 -0.209 0.000 0.682 324 G HN 0.240 nan 8.290 nan 0.000 0.522 325 Y N 1.463 121.744 120.300 -0.032 0.000 2.308 325 Y HA 0.484 5.033 4.550 -0.000 0.000 0.329 325 Y C -1.240 174.490 175.900 -0.284 0.000 1.111 325 Y CA -2.408 55.601 58.100 -0.153 0.000 1.179 325 Y CB 0.918 39.341 38.460 -0.061 0.000 1.201 325 Y HN 0.021 nan 8.280 nan 0.000 0.483 326 P HA 0.014 nan 4.420 nan 0.000 0.269 326 P C 0.367 177.481 177.300 -0.309 0.000 1.215 326 P CA 0.006 62.898 63.100 -0.348 0.000 0.780 326 P CB 0.856 32.267 31.700 -0.481 0.000 0.898 327 T N -4.268 110.191 114.554 -0.160 0.000 3.085 327 T HA 0.069 4.419 4.350 -0.000 0.000 0.264 327 T C 0.946 175.618 174.700 -0.047 0.000 1.019 327 T CA 0.290 62.340 62.100 -0.082 0.000 0.910 327 T CB -0.941 67.902 68.868 -0.042 0.000 1.059 327 T HN 0.457 nan 8.240 nan 0.000 0.542 328 T N -1.664 112.857 114.554 -0.055 0.000 3.069 328 T HA 0.565 4.915 4.350 -0.000 0.000 0.252 328 T C 1.425 176.151 174.700 0.044 0.000 1.053 328 T CA 0.163 62.261 62.100 -0.004 0.000 0.964 328 T CB -0.108 68.757 68.868 -0.005 0.000 1.005 328 T HN 0.952 nan 8.240 nan 0.000 0.532 329 G N 0.896 109.744 108.800 0.081 0.000 2.553 329 G HA2 0.300 4.260 3.960 -0.000 0.000 0.242 329 G HA3 0.300 4.260 3.960 -0.000 0.000 0.242 329 G C 0.429 175.489 174.900 0.268 0.000 1.277 329 G CA -0.208 45.015 45.100 0.204 0.000 0.910 329 G HN 1.806 nan 8.290 nan 0.000 0.576 330 G N -0.766 108.157 108.800 0.204 0.000 2.645 330 G HA2 0.185 4.145 3.960 -0.000 0.000 0.239 330 G HA3 0.185 4.145 3.960 -0.000 0.000 0.239 330 G C 0.090 175.061 174.900 0.120 0.000 1.331 330 G CA 1.216 46.401 45.100 0.143 0.000 0.890 330 G HN 2.100 nan 8.290 nan 0.000 0.572 331 R N 0.179 120.707 120.500 0.047 0.000 2.308 331 R HA 0.686 5.026 4.340 -0.000 0.000 0.305 331 R C -0.104 176.239 176.300 0.072 0.000 1.053 331 R CA -0.051 56.011 56.100 -0.063 0.000 0.957 331 R CB -0.048 30.214 30.300 -0.064 0.000 1.022 331 R HN 1.122 nan 8.270 nan 0.000 0.461 332 F N 0.459 120.404 119.950 -0.009 0.000 2.645 332 F HA 0.660 5.187 4.527 -0.000 0.000 0.310 332 F C 0.621 176.435 175.800 0.024 0.000 1.102 332 F CA -0.955 57.053 58.000 0.014 0.000 0.952 332 F CB 1.356 40.374 39.000 0.031 0.000 1.326 332 F HN 0.592 nan 8.300 nan 0.000 0.456 333 G N 1.309 110.279 108.800 0.283 0.000 2.149 333 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 333 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 333 G C -0.064 174.891 174.900 0.092 0.000 1.018 333 G CA -0.084 45.135 45.100 0.198 0.000 0.728 333 G HN 0.817 nan 8.290 nan 0.000 0.508 334 K N 0.000 120.443 120.400 0.072 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 334 K CA 0.000 56.317 56.287 0.050 0.000 0.838 334 K CB 0.000 32.526 32.500 0.044 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543